[(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate

C27H32N2O3 — CID 68581932

IUPAC[(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate
SMILESCC#CC1(O)CC[C@@]2(Cc3cccc(N(C)C)c3)c3ccc(OC(N)=O)cc3CC[C@@H]2C1
InChIInChI=1S/C27H32N2O3/c1-4-12-26(31)13-14-27(17-19-6-5-7-22(15-19)29(2)3)21(18-26)9-8-20-16-23(32-25(28)30)10-11-24(20)27/h5-7,10-11,15-16,21,31H,8-9,13-14,17-18H2,1-3H3,(H2,28,30)/t21-,26?,27+/m1/s1
InChIKeyHMMWYEHFVQKYMQ-KWKDFTITSA-N
MW432.56 g/mol
LogP4.19
Rot. Bonds4

About [(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate

[(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate (PubChem CID 68581932) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate.

Molecular Properties

Compound Name[(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate
PubChem CID68581932
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name[(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate
SMILESCC#CC1(O)CC[C@@]2(Cc3cccc(N(C)C)c3)c3ccc(OC(N)=O)cc3CC[C@@H]2C1
InChIInChI=1S/C27H32N2O3/c1-4-12-26(31)13-14-27(17-19-6-5-7-22(15-19)29(2)3)21(18-26)9-8-20-16-23(32-25(28)30)10-11-24(20)27/h5-7,10-11,15-16,21,31H,8-9,13-14,17-18H2,1-3H3,(H2,28,30)/t21-,26?,27+/m1/s1
InChIKeyHMMWYEHFVQKYMQ-KWKDFTITSA-N
XLogP4.19
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate?
The IUPAC name of [(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate (CID 68581932) is [(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate.
What is the SMILES notation for [(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate?
The canonical SMILES for [(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate is CC#CC1(O)CC[C@@]2(Cc3cccc(N(C)C)c3)c3ccc(OC(N)=O)cc3CC[C@@H]2C1.
What is the InChIKey of [(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate?
The InChIKey is HMMWYEHFVQKYMQ-KWKDFTITSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-4-12-26(31)13-14-27(17-19-6-5-7-22(15-19)29(2)3)21(18-26)9-8-20-16-23(32-25(28)30)10-11-24(20)27/h5-7,10-11,15-16,21,31H,8-9,13-14,17-18H2,1-3H3,(H2,28,30)/t21-,26?,27+/m1/s1.
What are the key properties of [(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate?
[(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate has a molecular weight of 432.56 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate is sourced from PubChem (CID 68581932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).