N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C32H35N3O4 — CID 22334509

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)NCCCN1CCc3ccccc3C1)C1c3ccccc3CCN1C2=O
InChIInChI=1S/C32H35N3O4/c1-38-27-18-25-26(19-28(27)39-2)32(37)35-17-13-22-9-5-6-11-24(22)30(35)29(25)31(36)33-14-7-15-34-16-12-21-8-3-4-10-23(21)20-34/h3-6,8-11,18-19,29-30H,7,12-17,20H2,1-2H3,(H,33,36)
InChIKeyCDABTYXDDFLVMK-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.11
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 22334509) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID22334509
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)NCCCN1CCc3ccccc3C1)C1c3ccccc3CCN1C2=O
InChIInChI=1S/C32H35N3O4/c1-38-27-18-25-26(19-28(27)39-2)32(37)35-17-13-22-9-5-6-11-24(22)30(35)29(25)31(36)33-14-7-15-34-16-12-21-8-3-4-10-23(21)20-34/h3-6,8-11,18-19,29-30H,7,12-17,20H2,1-2H3,(H,33,36)
InChIKeyCDABTYXDDFLVMK-UHFFFAOYSA-N
XLogP4.11
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 22334509) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1cc2c(cc1OC)C(C(=O)NCCCN1CCc3ccccc3C1)C1c3ccccc3CCN1C2=O.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is CDABTYXDDFLVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-38-27-18-25-26(19-28(27)39-2)32(37)35-17-13-22-9-5-6-11-24(22)30(35)29(25)31(36)33-14-7-15-34-16-12-21-8-3-4-10-23(21)20-34/h3-6,8-11,18-19,29-30H,7,12-17,20H2,1-2H3,(H,33,36).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 22334509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).