N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C28H32N2O4 — CID 5322890

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc2c(cc1OC)C1C(C(=O)NCCC3=CCCCC3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C28H32N2O4/c1-33-23-16-19-13-15-30-26(22(19)17-24(23)34-2)25(20-10-6-7-11-21(20)28(30)32)27(31)29-14-12-18-8-4-3-5-9-18/h6-8,10-11,16-17,25-26H,3-5,9,12-15H2,1-2H3,(H,29,31)
InChIKeyPVOASHAWLBQUEW-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.55
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 5322890) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID5322890
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc2c(cc1OC)C1C(C(=O)NCCC3=CCCCC3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C28H32N2O4/c1-33-23-16-19-13-15-30-26(22(19)17-24(23)34-2)25(20-10-6-7-11-21(20)28(30)32)27(31)29-14-12-18-8-4-3-5-9-18/h6-8,10-11,16-17,25-26H,3-5,9,12-15H2,1-2H3,(H,29,31)
InChIKeyPVOASHAWLBQUEW-UHFFFAOYSA-N
XLogP4.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxy-N-[2-(3-methylphenyl)ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430186
(13S,13aR)-N-[3-(N-ethylanilino)propyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 99754862
2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 122174788
N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15991730
2,3-dimethoxy-N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15998768
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4146152
N-(2,3-dimethylcyclohexyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 6621553
(13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656464
ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate
CID 46247910
(13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656447
(13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656445
(13S,13aS)-2,3-diethoxy-8-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656480

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 5322890) is N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1cc2c(cc1OC)C1C(C(=O)NCCC3=CCCCC3)c3ccccc3C(=O)N1CC2.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is PVOASHAWLBQUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-33-23-16-19-13-15-30-26(22(19)17-24(23)34-2)25(20-10-6-7-11-21(20)28(30)32)27(31)29-14-12-18-8-4-3-5-9-18/h6-8,10-11,16-17,25-26H,3-5,9,12-15H2,1-2H3,(H,29,31).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 460.57 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 5322890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).