(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H27N3O7 — CID 91135130

IUPAC(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(-c2cc3ccccc3[nH]2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C29H27N3O7/c1-32(2)19-11-15(18-9-12-5-3-4-6-17(12)31-18)24(34)22-16(19)8-13-7-14-10-20(33)23(28(30)38)27(37)29(14,39)26(36)21(13)25(22)35/h3-6,9,11,13-14,21,23,31,34,39H,7-8,10H2,1-2H3,(H2,30,38)/t13-,14+,21?,23?,29+/m1/s1
InChIKeyTXQYLRCOJHCNAE-UHACDFNDSA-N
MW529.55 g/mol
LogP1.54
Rot. Bonds3

About (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91135130) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91135130
Molecular FormulaC29H27N3O7
Molecular Weight529.55 g/mol
Exact Mass529.18
IUPAC Name(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(-c2cc3ccccc3[nH]2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C29H27N3O7/c1-32(2)19-11-15(18-9-12-5-3-4-6-17(12)31-18)24(34)22-16(19)8-13-7-14-10-20(33)23(28(30)38)27(37)29(14,39)26(36)21(13)25(22)35/h3-6,9,11,13-14,21,23,31,34,39H,7-8,10H2,1-2H3,(H2,30,38)/t13-,14+,21?,23?,29+/m1/s1
InChIKeyTXQYLRCOJHCNAE-UHACDFNDSA-N
XLogP1.54
TPSA170.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

9-(4-(dimethylamino)phenyl)-2-hydroxy-6,11-dihydro-5H-benzo[a]carbazole-3-carboxylic acid
CID 16048235
1,8-dihydroxy-10-(1H-indole-2-carbonyl)-10H-anthracen-9-one
CID 9929235
1,8-dihydroxy-10-[2-(1H-indol-3-yl)acetyl]-10H-anthracen-9-one
CID 10809973
N-[2-(dimethylamino)ethyl]-2-hydroxy-6,11-dioxo-5-(2-phenylethyl)benzo[b]carbazole-1-carboxamide
CID 404304
8-fluoro-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide
CID 19795466
2-hydroxy-N-phenyl-N-(trifluoromethyl)-11H-benzo[a]carbazole-3-carboxamide
CID 57273168
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123965038
5-fluoro-N-(4-hydroxy-9,10-dioxoanthracen-1-yl)-1H-indole-2-carboxamide
CID 71816545
2-Hydroxy-N-(3-methylphenyl)-11H-benzo[A]carbazole-3-carboxamide
CID 14008608
N-(1,3-dioxoisoindol-5-yl)-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide
CID 14008611
2-hydroxy-8-methyl-N-phenyl-11H-benzo[a]carbazole-3-carboxamide
CID 14149560
2-hydroxy-8-methyl-N-(4-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
CID 14149566

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91135130) is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(-c2cc3ccccc3[nH]2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is TXQYLRCOJHCNAE-UHACDFNDSA-N. The full InChI is InChI=1S/C29H27N3O7/c1-32(2)19-11-15(18-9-12-5-3-4-6-17(12)31-18)24(34)22-16(19)8-13-7-14-10-20(33)23(28(30)38)27(37)29(14,39)26(36)21(13)25(22)35/h3-6,9,11,13-14,21,23,31,34,39H,7-8,10H2,1-2H3,(H2,30,38)/t13-,14+,21?,23?,29+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 1.54, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91135130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).