cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione

C98H88N8O8 — CID 158177062

IUPACcis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione
SMILESC.C.O=C1CC(=O)[C@@H](c2c[nH]c3ccccc23)[C@H]1c1cn2c3c(cccc13)CCC2.O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12.O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@H]1c1c[nH]c2ccccc12.O=C1CC(=O)[C@H](c2cn3c4c(cccc24)CCC3)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/4C24H20N2O2.2CH4/c4*27-20-11-21(28)23(22(20)17-12-25-19-9-2-1-7-15(17)19)18-13-26-10-4-6-14-5-3-8-16(18)24(14)26;;/h4*1-3,5,7-9,12-13,22-23,25H,4,6,10-11H2;2*1H4/t2*22-,23+;2*22-,23-;;/m1010../s1
InChIKeyFYCYBVSAPHIYKL-LERTWSRFSA-N
MW1505.83 g/mol
LogP19.18
Rot. Bonds8

About cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione

cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione (PubChem CID 158177062) has the molecular formula C98H88N8O8 and a molecular weight of 1505.83 g/mol. Its IUPAC name is cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione.

Molecular Properties

Compound Namecis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione
PubChem CID158177062
Molecular FormulaC98H88N8O8
Molecular Weight1505.83 g/mol
Exact Mass1504.67
IUPAC Namecis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione
SMILESC.C.O=C1CC(=O)[C@@H](c2c[nH]c3ccccc23)[C@H]1c1cn2c3c(cccc13)CCC2.O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12.O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@H]1c1c[nH]c2ccccc12.O=C1CC(=O)[C@H](c2cn3c4c(cccc24)CCC3)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/4C24H20N2O2.2CH4/c4*27-20-11-21(28)23(22(20)17-12-25-19-9-2-1-7-15(17)19)18-13-26-10-4-6-14-5-3-8-16(18)24(14)26;;/h4*1-3,5,7-9,12-13,22-23,25H,4,6,10-11H2;2*1H4/t2*22-,23+;2*22-,23-;;/m1010../s1
InChIKeyFYCYBVSAPHIYKL-LERTWSRFSA-N
XLogP19.18
TPSA219.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.83
LogP ≤ 519.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione with MolForge

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Related Compounds

(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 73354247
tetrakis(2-[3-(2-benzhydryl-1H-indol-3-yl)-5-fluoro-1H-indol-2-yl]-2-(1H-indol-3-yl)indene-1,3-dione);tetrakis(propan-2-one)
CID 168331652
N-[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-oxo-1-[(3-oxo-1-phenylbutan-2-yl)amino]propan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-[(3-oxo-1-phenylbutan-2-yl)amino]propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;N-[1-[[1-[(4-methylcyclohexyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;N-[1-[methyl-[3-naphthalen-2-yl-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 53998287
trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione
CID 58329570
trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione
CID 58329571
cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione
CID 58329573
cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione
CID 68021330
6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
CID 71124300
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione
CID 76762350
(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide
CID 87971554
N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide
CID 90758922
1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone
CID 91141061

Frequently Asked Questions

What is the IUPAC name of cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione?
The IUPAC name of cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione (CID 158177062) is cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione.
What is the SMILES notation for cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione?
The canonical SMILES for cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione is C.C.O=C1CC(=O)[C@@H](c2c[nH]c3ccccc23)[C@H]1c1cn2c3c(cccc13)CCC2.O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12.O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@H]1c1c[nH]c2ccccc12.O=C1CC(=O)[C@H](c2cn3c4c(cccc24)CCC3)[C@H]1c1c[nH]c2ccccc12.
What is the InChIKey of cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione?
The InChIKey is FYCYBVSAPHIYKL-LERTWSRFSA-N. The full InChI is InChI=1S/4C24H20N2O2.2CH4/c4*27-20-11-21(28)23(22(20)17-12-25-19-9-2-1-7-15(17)19)18-13-26-10-4-6-14-5-3-8-16(18)24(14)26;;/h4*1-3,5,7-9,12-13,22-23,25H,4,6,10-11H2;2*1H4/t2*22-,23+;2*22-,23-;;/m1010../s1.
What are the key properties of cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione?
cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione has a molecular weight of 1505.83 g/mol, XLogP of 19.18, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione is sourced from PubChem (CID 158177062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).