N-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide

C42H62N2O2 — CID 145495086

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide
SMILESCC(C)CCCC1(C)C(O)CCC2(C)C3CCC4(Cc5cccc(C(=O)NCc6ccc(N(C)C)cc6)c5)CCCC4C3CCC12
InChIInChI=1S/C42H62N2O2/c1-29(2)10-8-22-41(4)37-19-18-34-35(40(37,3)24-21-38(41)45)20-25-42(23-9-13-36(34)42)27-31-11-7-12-32(26-31)39(46)43-28-30-14-16-33(17-15-30)44(5)6/h7,11-12,14-17,26,29,34-38,45H,8-10,13,18-25,27-28H2,1-6H3,(H,43,46)
InChIKeyFRILDLUDGBKXRL-UHFFFAOYSA-N
MW626.97 g/mol
LogP9.44
Rot. Bonds10

About N-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide

N-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide (PubChem CID 145495086) has the molecular formula C42H62N2O2 and a molecular weight of 626.97 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide
PubChem CID145495086
Molecular FormulaC42H62N2O2
Molecular Weight626.97 g/mol
Exact Mass626.48
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide
SMILESCC(C)CCCC1(C)C(O)CCC2(C)C3CCC4(Cc5cccc(C(=O)NCc6ccc(N(C)C)cc6)c5)CCCC4C3CCC12
InChIInChI=1S/C42H62N2O2/c1-29(2)10-8-22-41(4)37-19-18-34-35(40(37,3)24-21-38(41)45)20-25-42(23-9-13-36(34)42)27-31-11-7-12-32(26-31)39(46)43-28-30-14-16-33(17-15-30)44(5)6/h7,11-12,14-17,26,29,34-38,45H,8-10,13,18-25,27-28H2,1-6H3,(H,43,46)
InChIKeyFRILDLUDGBKXRL-UHFFFAOYSA-N
XLogP9.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.97
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide (CID 145495086) is N-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide is CC(C)CCCC1(C)C(O)CCC2(C)C3CCC4(Cc5cccc(C(=O)NCc6ccc(N(C)C)cc6)c5)CCCC4C3CCC12.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide?
The InChIKey is FRILDLUDGBKXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N2O2/c1-29(2)10-8-22-41(4)37-19-18-34-35(40(37,3)24-21-38(41)45)20-25-42(23-9-13-36(34)42)27-31-11-7-12-32(26-31)39(46)43-28-30-14-16-33(17-15-30)44(5)6/h7,11-12,14-17,26,29,34-38,45H,8-10,13,18-25,27-28H2,1-6H3,(H,43,46).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide?
N-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide has a molecular weight of 626.97 g/mol, XLogP of 9.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide is sourced from PubChem (CID 145495086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).