(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one

C38H53N3O3 — CID 169312406

IUPAC(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one
SMILESCOc1ccc2ccnc(N3CCN(C(=O)CC[C@@H](C)[C@H]4CC[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]45C)CC3)c2c1
InChIInChI=1S/C38H53N3O3/c1-25(32-10-11-33-30-9-7-27-23-28(42)13-16-37(27,2)34(30)14-17-38(32,33)3)5-12-35(43)40-19-21-41(22-20-40)36-31-24-29(44-4)8-6-26(31)15-18-39-36/h6-8,15,18,24-25,28,30,32-34,42H,5,9-14,16-17,19-23H2,1-4H3/t25-,28+,30+,32-,33+,34+,37+,38-/m1/s1
InChIKeyAPDFIIRGANTBAT-GGOOHGBKSA-N
MW599.86 g/mol
LogP7.25
Rot. Bonds6

About (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one (PubChem CID 169312406) has the molecular formula C38H53N3O3 and a molecular weight of 599.86 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one
PubChem CID169312406
Molecular FormulaC38H53N3O3
Molecular Weight599.86 g/mol
Exact Mass599.41
IUPAC Name(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one
SMILESCOc1ccc2ccnc(N3CCN(C(=O)CC[C@@H](C)[C@H]4CC[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]45C)CC3)c2c1
InChIInChI=1S/C38H53N3O3/c1-25(32-10-11-33-30-9-7-27-23-28(42)13-16-37(27,2)34(30)14-17-38(32,33)3)5-12-35(43)40-19-21-41(22-20-40)36-31-24-29(44-4)8-6-26(31)15-18-39-36/h6-8,15,18,24-25,28,30,32-34,42H,5,9-14,16-17,19-23H2,1-4H3/t25-,28+,30+,32-,33+,34+,37+,38-/m1/s1
InChIKeyAPDFIIRGANTBAT-GGOOHGBKSA-N
XLogP7.25
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.86
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one?
The IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one (CID 169312406) is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one is COc1ccc2ccnc(N3CCN(C(=O)CC[C@@H](C)[C@H]4CC[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]45C)CC3)c2c1.
What is the InChIKey of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one?
The InChIKey is APDFIIRGANTBAT-GGOOHGBKSA-N. The full InChI is InChI=1S/C38H53N3O3/c1-25(32-10-11-33-30-9-7-27-23-28(42)13-16-37(27,2)34(30)14-17-38(32,33)3)5-12-35(43)40-19-21-41(22-20-40)36-31-24-29(44-4)8-6-26(31)15-18-39-36/h6-8,15,18,24-25,28,30,32-34,42H,5,9-14,16-17,19-23H2,1-4H3/t25-,28+,30+,32-,33+,34+,37+,38-/m1/s1.
What are the key properties of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one?
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one has a molecular weight of 599.86 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169312406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).