6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide

C31H31N3O4 — CID 71538926

IUPAC6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide
SMILESCOc1cc2c(cc1C#N)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(OC(C)C)cc1CC2
InChIInChI=1S/C31H31N3O4/c1-18(2)38-30-13-20-9-8-19-12-29(37-3)21(15-32)11-25(19)26(20)14-27(30)31(36)34-23(17-35)10-22-16-33-28-7-5-4-6-24(22)28/h4-7,11-14,16,18,23,33,35H,8-10,17H2,1-3H3,(H,34,36)/t23-/m1/s1
InChIKeyJUJFEDVLRHAUHC-HSZRJFAPSA-N
MW509.61 g/mol
LogP4.93
Rot. Bonds8

About 6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide

6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide (PubChem CID 71538926) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide
PubChem CID71538926
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Name6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide
SMILESCOc1cc2c(cc1C#N)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(OC(C)C)cc1CC2
InChIInChI=1S/C31H31N3O4/c1-18(2)38-30-13-20-9-8-19-12-29(37-3)21(15-32)11-25(19)26(20)14-27(30)31(36)34-23(17-35)10-22-16-33-28-7-5-4-6-24(22)28/h4-7,11-14,16,18,23,33,35H,8-10,17H2,1-3H3,(H,34,36)/t23-/m1/s1
InChIKeyJUJFEDVLRHAUHC-HSZRJFAPSA-N
XLogP4.93
TPSA107.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide
CID 89464312
5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 59804463
2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide
CID 71534997
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-phenyl-9,10-dihydrophenanthrene-3-carboxamide
CID 78092261
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(hydroxymethyl)-2-propan-2-yloxybenzamide
CID 71036031
2-(2-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide
CID 90387025
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-(2,4,5-trimethylphenyl)ethynyl]benzamide
CID 25123125
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-3-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 78103705
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
CID 59804448
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide
CID 74388973
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(5-hydroxypent-1-ynyl)-2-propan-2-yloxybenzamide
CID 25205465
3-(6-amino-3-pyridinyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 71538067

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide?
The IUPAC name of 6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide (CID 71538926) is 6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide.
What is the SMILES notation for 6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide?
The canonical SMILES for 6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide is COc1cc2c(cc1C#N)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(OC(C)C)cc1CC2.
What is the InChIKey of 6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide?
The InChIKey is JUJFEDVLRHAUHC-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-18(2)38-30-13-20-9-8-19-12-29(37-3)21(15-32)11-25(19)26(20)14-27(30)31(36)34-23(17-35)10-22-16-33-28-7-5-4-6-24(22)28/h4-7,11-14,16,18,23,33,35H,8-10,17H2,1-3H3,(H,34,36)/t23-/m1/s1.
What are the key properties of 6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide?
6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide is sourced from PubChem (CID 71538926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).