(13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C30H37N3O4 — CID 92660710

IUPAC(13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(cc1OC)[C@H](C(=O)N1CCN(C3CCCCC3)CC1)[C@H]1c3ccccc3CCN1C2=O
InChIInChI=1S/C30H37N3O4/c1-36-25-18-23-24(19-26(25)37-2)29(34)33-13-12-20-8-6-7-11-22(20)28(33)27(23)30(35)32-16-14-31(15-17-32)21-9-4-3-5-10-21/h6-8,11,18-19,21,27-28H,3-5,9-10,12-17H2,1-2H3/t27-,28+/m0/s1
InChIKeyOFWUCCVONKKYED-WUFINQPMSA-N
MW503.64 g/mol
LogP4.02
Rot. Bonds4

About (13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

(13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 92660710) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is (13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name(13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID92660710
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name(13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(cc1OC)[C@H](C(=O)N1CCN(C3CCCCC3)CC1)[C@H]1c3ccccc3CCN1C2=O
InChIInChI=1S/C30H37N3O4/c1-36-25-18-23-24(19-26(25)37-2)29(34)33-13-12-20-8-6-7-11-22(20)28(33)27(23)30(35)32-16-14-31(15-17-32)21-9-4-3-5-10-21/h6-8,11,18-19,21,27-28H,3-5,9-10,12-17H2,1-2H3/t27-,28+/m0/s1
InChIKeyOFWUCCVONKKYED-WUFINQPMSA-N
XLogP4.02
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 4986802
13-(4-benzylpiperidine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 20853122
(13S,13aS)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92853947
13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15995324
(13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 98462633
(13R,13aR)-13-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 42427767
(13R,13aR)-13-(4-benzylpiperazine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92656116
2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15994237
N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 20853131
13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15999344
13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15995777
N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15992371

Frequently Asked Questions

What is the IUPAC name of (13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of (13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 92660710) is (13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for (13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for (13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(C3CCCCC3)CC1)[C@H]1c3ccccc3CCN1C2=O.
What is the InChIKey of (13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is OFWUCCVONKKYED-WUFINQPMSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-36-25-18-23-24(19-26(25)37-2)29(34)33-13-12-20-8-6-7-11-22(20)28(33)27(23)30(35)32-16-14-31(15-17-32)21-9-4-3-5-10-21/h6-8,11,18-19,21,27-28H,3-5,9-10,12-17H2,1-2H3/t27-,28+/m0/s1.
What are the key properties of (13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
(13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 503.64 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 92660710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).