2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C22H27N3O3 — CID 3964814

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(NCCC3=CCCCC3)nc(=O)n1CC2
InChIInChI=1S/C22H27N3O3/c1-27-19-12-16-9-11-25-18(17(16)13-20(19)28-2)14-21(24-22(25)26)23-10-8-15-6-4-3-5-7-15/h6,12-14H,3-5,7-11H2,1-2H3,(H,23,24,26)
InChIKeyQDHVLJHPCHBZFB-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.79
Rot. Bonds6

About 2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 3964814) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID3964814
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(NCCC3=CCCCC3)nc(=O)n1CC2
InChIInChI=1S/C22H27N3O3/c1-27-19-12-16-9-11-25-18(17(16)13-20(19)28-2)14-21(24-22(25)26)23-10-8-15-6-4-3-5-7-15/h6,12-14H,3-5,7-11H2,1-2H3,(H,23,24,26)
InChIKeyQDHVLJHPCHBZFB-UHFFFAOYSA-N
XLogP3.79
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one with MolForge

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Related Compounds

2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2031880
9,10-dimethoxy-2-(pyridin-2-ylmethylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 665278
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112869368
9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 13408606
9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
CID 13408607
9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 162642975
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942979
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943156
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943058
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109364496
6-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867644
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112856556

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 3964814) is 2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1cc(NCCC3=CCCCC3)nc(=O)n1CC2.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is QDHVLJHPCHBZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-27-19-12-16-9-11-25-18(17(16)13-20(19)28-2)14-21(24-22(25)26)23-10-8-15-6-4-3-5-7-15/h6,12-14H,3-5,7-11H2,1-2H3,(H,23,24,26).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 381.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 3964814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).