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

C22H29N3O3 — CID 665008

IUPAC2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(NC3CCCCCCC3)nc(=O)n1CC2
InChIInChI=1S/C22H29N3O3/c1-27-19-12-15-10-11-25-18(17(15)13-20(19)28-2)14-21(24-22(25)26)23-16-8-6-4-3-5-7-9-16/h12-14,16H,3-11H2,1-2H3,(H,23,24,26)
InChIKeyQPWXXERDEUSDEZ-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.01
Rot. Bonds4

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

2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 665008) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID665008
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(NC3CCCCCCC3)nc(=O)n1CC2
InChIInChI=1S/C22H29N3O3/c1-27-19-12-15-10-11-25-18(17(15)13-20(19)28-2)14-21(24-22(25)26)23-16-8-6-4-3-5-7-9-16/h12-14,16H,3-11H2,1-2H3,(H,23,24,26)
InChIKeyQPWXXERDEUSDEZ-UHFFFAOYSA-N
XLogP4.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 665008) is 2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1cc(NC3CCCCCCC3)nc(=O)n1CC2.
What is the InChIKey of 2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is QPWXXERDEUSDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-27-19-12-15-10-11-25-18(17(15)13-20(19)28-2)14-21(24-22(25)26)23-16-8-6-4-3-5-7-9-16/h12-14,16H,3-11H2,1-2H3,(H,23,24,26).
What are the key properties of 2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 383.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 665008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).