[(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate

C30H37ClN2O4 — CID 69435148

IUPAC[(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate
SMILESCN(C)Cc1ccc(OCC[C@]23CC[C@@](O)(C#CCl)C[C@@H]2CCc2cc(OC(=O)N(C)C)ccc23)cc1
InChIInChI=1S/C30H37ClN2O4/c1-32(2)21-22-5-9-25(10-6-22)36-18-16-30-14-13-29(35,15-17-31)20-24(30)8-7-23-19-26(11-12-27(23)30)37-28(34)33(3)4/h5-6,9-12,19,24,35H,7-8,13-14,16,18,20-21H2,1-4H3/t24-,29+,30+/m0/s1
InChIKeyNUQQLYWDJOFGKT-SICUDWHYSA-N
MW525.09 g/mol
LogP5.19
Rot. Bonds7

About [(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate

[(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate (PubChem CID 69435148) has the molecular formula C30H37ClN2O4 and a molecular weight of 525.09 g/mol. Its IUPAC name is [(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate
PubChem CID69435148
Molecular FormulaC30H37ClN2O4
Molecular Weight525.09 g/mol
Exact Mass524.24
IUPAC Name[(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate
SMILESCN(C)Cc1ccc(OCC[C@]23CC[C@@](O)(C#CCl)C[C@@H]2CCc2cc(OC(=O)N(C)C)ccc23)cc1
InChIInChI=1S/C30H37ClN2O4/c1-32(2)21-22-5-9-25(10-6-22)36-18-16-30-14-13-29(35,15-17-31)20-24(30)8-7-23-19-26(11-12-27(23)30)37-28(34)33(3)4/h5-6,9-12,19,24,35H,7-8,13-14,16,18,20-21H2,1-4H3/t24-,29+,30+/m0/s1
InChIKeyNUQQLYWDJOFGKT-SICUDWHYSA-N
XLogP5.19
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.09
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate (CID 69435148) is [(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate is CN(C)Cc1ccc(OCC[C@]23CC[C@@](O)(C#CCl)C[C@@H]2CCc2cc(OC(=O)N(C)C)ccc23)cc1.
What is the InChIKey of [(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate?
The InChIKey is NUQQLYWDJOFGKT-SICUDWHYSA-N. The full InChI is InChI=1S/C30H37ClN2O4/c1-32(2)21-22-5-9-25(10-6-22)36-18-16-30-14-13-29(35,15-17-31)20-24(30)8-7-23-19-26(11-12-27(23)30)37-28(34)33(3)4/h5-6,9-12,19,24,35H,7-8,13-14,16,18,20-21H2,1-4H3/t24-,29+,30+/m0/s1.
What are the key properties of [(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate?
[(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate has a molecular weight of 525.09 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 69435148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).