[17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate

C36H44N2O2 — CID 123337931

IUPAC[17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate
SMILESCC1(C(=O)OC2CCC3(C)C(=CCC4C5CC=C(CC6C=Nc7ccccc7CC6)C5(C)CCC43)C2)C=CN=C1
InChIInChI=1S/C36H44N2O2/c1-34(18-19-37-23-34)33(39)40-28-14-16-35(2)27(21-28)10-12-29-30-13-11-26(36(30,3)17-15-31(29)35)20-24-8-9-25-6-4-5-7-32(25)38-22-24/h4-7,10-11,18-19,22-24,28-31H,8-9,12-17,20-21H2,1-3H3
InChIKeyLVAAWRUHRWXRCG-UHFFFAOYSA-N
MW536.76 g/mol
LogP8.36
Rot. Bonds4

About [17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate

[17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate (PubChem CID 123337931) has the molecular formula C36H44N2O2 and a molecular weight of 536.76 g/mol. Its IUPAC name is [17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate
PubChem CID123337931
Molecular FormulaC36H44N2O2
Molecular Weight536.76 g/mol
Exact Mass536.34
IUPAC Name[17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate
SMILESCC1(C(=O)OC2CCC3(C)C(=CCC4C5CC=C(CC6C=Nc7ccccc7CC6)C5(C)CCC43)C2)C=CN=C1
InChIInChI=1S/C36H44N2O2/c1-34(18-19-37-23-34)33(39)40-28-14-16-35(2)27(21-28)10-12-29-30-13-11-26(36(30,3)17-15-31(29)35)20-24-8-9-25-6-4-5-7-32(25)38-22-24/h4-7,10-11,18-19,22-24,28-31H,8-9,12-17,20-21H2,1-3H3
InChIKeyLVAAWRUHRWXRCG-UHFFFAOYSA-N
XLogP8.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14R)-17-(2-azidophenyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134949970
[(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate
CID 135062190
Propan-2-yl 2-ethyl-5-methyl-5-[3-[2-methyl-3-(2-phenyliminoethyl)-5-propan-2-yloxycarbonylheptan-2-yl]phenyl]-4-(2-phenyliminoethyl)hexanoate
CID 53679378
17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol
CID 123179492
(10,13-Dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 124015087
butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine
CID 143288017
(3S,10R,13S)-17-(3H-indol-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144187795
(3S,10R,13S)-17-[(1S)-1-[2-(ethylideneamino)phenyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145601484
(3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 153176124
(3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 161291052
(3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171538650

Frequently Asked Questions

What is the IUPAC name of [17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate?
The IUPAC name of [17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate (CID 123337931) is [17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate.
What is the SMILES notation for [17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate?
The canonical SMILES for [17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate is CC1(C(=O)OC2CCC3(C)C(=CCC4C5CC=C(CC6C=Nc7ccccc7CC6)C5(C)CCC43)C2)C=CN=C1.
What is the InChIKey of [17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate?
The InChIKey is LVAAWRUHRWXRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O2/c1-34(18-19-37-23-34)33(39)40-28-14-16-35(2)27(21-28)10-12-29-30-13-11-26(36(30,3)17-15-31(29)35)20-24-8-9-25-6-4-5-7-32(25)38-22-24/h4-7,10-11,18-19,22-24,28-31H,8-9,12-17,20-21H2,1-3H3.
What are the key properties of [17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate?
[17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate has a molecular weight of 536.76 g/mol, XLogP of 8.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate is sourced from PubChem (CID 123337931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).