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

C21H27N3O3 — CID 664026

IUPAC2-(cycloheptylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(NC3CCCCCC3)nc(=O)n1CC2
InChIInChI=1S/C21H27N3O3/c1-26-18-11-14-9-10-24-17(16(14)12-19(18)27-2)13-20(23-21(24)25)22-15-7-5-3-4-6-8-15/h11-13,15H,3-10H2,1-2H3,(H,22,23,25)
InChIKeyYBDJCXQFZNVCGK-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.62
Rot. Bonds4

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

2-(cycloheptylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 664026) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-(cycloheptylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(cycloheptylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID664026
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-(cycloheptylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(NC3CCCCCC3)nc(=O)n1CC2
InChIInChI=1S/C21H27N3O3/c1-26-18-11-14-9-10-24-17(16(14)12-19(18)27-2)13-20(23-21(24)25)22-15-7-5-3-4-6-8-15/h11-13,15H,3-10H2,1-2H3,(H,22,23,25)
InChIKeyYBDJCXQFZNVCGK-UHFFFAOYSA-N
XLogP3.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Trequinsin
CID 5537
4H-Pyrimido[6,1-a]isoquinolin-4-one, 2,3,6,7-tetrahydro-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-, hydrochloride (1:1)
CID 3060974
N-[2-[6,7-Dihydro-9,10-dimethoxy-4-oxo-2-[(2,4,6-trimethylphenyl)imino]-2H-pyrimido[6,1-a]isoquinolin-3(4H)-yl]ethyl]urea
CID 9934746
9,10-dimethoxy-2-(p-tolylamino)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-one
CID 2024661
9,10-dimethoxy-2-(phenylamino)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-one
CID 945686
9,10-Dimethoxy-2-(2-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2004899
9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 1992412
2-(4-Fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2025961
2-(benzylamino)-9,10-dimethoxy-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-one
CID 1758434
4H-Pyrimido(6,1-a)isoquinolin-4-one, 6,7-dihydro-9,10-dimethoxy-2-((2,4,6-trimethylphenyl)amino)-, hydrochloride, hydrate (1:1:2)
CID 3059448
4H-Pyrimido(6,1-a)isoquinolin-4-one, 6,7-dihydro-9,10-dimethoxy-2-(ethyl(2,4,6-trimethylphenyl)amino)-, hydrate (2:1)
CID 3059451
4H-Pyrimido(6,1-a)isoquinolin-4-one, 2,3,6,7-tetrahydro-9,10-dimethoxy-3-(1-methylethyl)-2-((2,4,6-trimethylphenyl)imino)-
CID 3061952

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(cycloheptylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 664026) is 2-(cycloheptylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(cycloheptylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(cycloheptylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1cc(NC3CCCCCC3)nc(=O)n1CC2.
What is the InChIKey of 2-(cycloheptylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is YBDJCXQFZNVCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-26-18-11-14-9-10-24-17(16(14)12-19(18)27-2)13-20(23-21(24)25)22-15-7-5-3-4-6-8-15/h11-13,15H,3-10H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(cycloheptylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(cycloheptylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 369.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 664026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).