(1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C21H25N3O4 — CID 155509049

IUPAC(1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1cccc2[nH]c(C(=O)N3CC[C@@]45OC[C@@H](C(C)C)N4C(=O)C[C@@H]35)cc12
InChIInChI=1S/C21H25N3O4/c1-12(2)16-11-28-21-7-8-23(18(21)10-19(25)24(16)21)20(26)15-9-13-14(22-15)5-4-6-17(13)27-3/h4-6,9,12,16,18,22H,7-8,10-11H2,1-3H3/t16-,18+,21-/m0/s1
InChIKeyGZNMBHPKMBUJSB-CDXJDZJCSA-N
MW383.45 g/mol
LogP2.37
Rot. Bonds3

About (1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155509049) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155509049
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1cccc2[nH]c(C(=O)N3CC[C@@]45OC[C@@H](C(C)C)N4C(=O)C[C@@H]35)cc12
InChIInChI=1S/C21H25N3O4/c1-12(2)16-11-28-21-7-8-23(18(21)10-19(25)24(16)21)20(26)15-9-13-14(22-15)5-4-6-17(13)27-3/h4-6,9,12,16,18,22H,7-8,10-11H2,1-3H3/t16-,18+,21-/m0/s1
InChIKeyGZNMBHPKMBUJSB-CDXJDZJCSA-N
XLogP2.37
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Related Compounds

(1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823419
(1S,4R,8R)-9-(1-methyl-6-oxopyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816544
(1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500745
(1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823475
(4-methoxy-1H-indol-2-yl)-(7-methyl-7-propan-2-yl-6-azaspiro[2.5]octan-6-yl)methanone
CID 166840060
(1S,4R,8R)-9-(4-hydroxy-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822926
(1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154817569
[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone
CID 136587475
1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carboxamide
CID 175458520
(1R,2S,5S)-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171530353
(1S,5R)-4-(2-methoxybenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819291
[3,3-di(propan-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-(4-methoxy-1H-indol-2-yl)methanone
CID 158732514

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155509049) is (1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is COc1cccc2[nH]c(C(=O)N3CC[C@@]45OC[C@@H](C(C)C)N4C(=O)C[C@@H]35)cc12.
What is the InChIKey of (1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is GZNMBHPKMBUJSB-CDXJDZJCSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-12(2)16-11-28-21-7-8-23(18(21)10-19(25)24(16)21)20(26)15-9-13-14(22-15)5-4-6-17(13)27-3/h4-6,9,12,16,18,22H,7-8,10-11H2,1-3H3/t16-,18+,21-/m0/s1.
What are the key properties of (1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 383.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155509049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).