1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one

C32H46BrNO2 — CID 167510104

IUPAC1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one
SMILESCC12CCC3C(CCC4C[C@H](O)CCC43C)C1CCC2CCCC(=O)N1CCc2cc(Br)ccc2C1
InChIInChI=1S/C32H46BrNO2/c1-31-16-13-29-27(10-7-24-19-26(35)12-15-32(24,29)2)28(31)11-8-23(31)4-3-5-30(36)34-17-14-21-18-25(33)9-6-22(21)20-34/h6,9,18,23-24,26-29,35H,3-5,7-8,10-17,19-20H2,1-2H3/t23?,24?,26-,27?,28?,29?,31?,32?/m1/s1
InChIKeyYDEZENTYLPNHJT-DBVNMRQUSA-N
MW556.63 g/mol
LogP7.52
Rot. Bonds4

About 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one

1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one (PubChem CID 167510104) has the molecular formula C32H46BrNO2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one.

Molecular Properties

Compound Name1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one
PubChem CID167510104
Molecular FormulaC32H46BrNO2
Molecular Weight556.63 g/mol
Exact Mass555.27
IUPAC Name1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one
SMILESCC12CCC3C(CCC4C[C@H](O)CCC43C)C1CCC2CCCC(=O)N1CCc2cc(Br)ccc2C1
InChIInChI=1S/C32H46BrNO2/c1-31-16-13-29-27(10-7-24-19-26(35)12-15-32(24,29)2)28(31)11-8-23(31)4-3-5-30(36)34-17-14-21-18-25(33)9-6-22(21)20-34/h6,9,18,23-24,26-29,35H,3-5,7-8,10-17,19-20H2,1-2H3/t23?,24?,26-,27?,28?,29?,31?,32?/m1/s1
InChIKeyYDEZENTYLPNHJT-DBVNMRQUSA-N
XLogP7.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one?
The IUPAC name of 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one (CID 167510104) is 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one.
What is the SMILES notation for 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one?
The canonical SMILES for 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one is CC12CCC3C(CCC4C[C@H](O)CCC43C)C1CCC2CCCC(=O)N1CCc2cc(Br)ccc2C1.
What is the InChIKey of 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one?
The InChIKey is YDEZENTYLPNHJT-DBVNMRQUSA-N. The full InChI is InChI=1S/C32H46BrNO2/c1-31-16-13-29-27(10-7-24-19-26(35)12-15-32(24,29)2)28(31)11-8-23(31)4-3-5-30(36)34-17-14-21-18-25(33)9-6-22(21)20-34/h6,9,18,23-24,26-29,35H,3-5,7-8,10-17,19-20H2,1-2H3/t23?,24?,26-,27?,28?,29?,31?,32?/m1/s1.
What are the key properties of 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one?
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one has a molecular weight of 556.63 g/mol, XLogP of 7.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one is sourced from PubChem (CID 167510104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).