9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile

C22H23N3O2 — CID 40631656

IUPAC9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile
SMILESCOc1cc2c(cc1OC)C1=C(C#N)CN(c3cccc(C)c3)CN1CC2
InChIInChI=1S/C22H23N3O2/c1-15-5-4-6-18(9-15)25-13-17(12-23)22-19-11-21(27-3)20(26-2)10-16(19)7-8-24(22)14-25/h4-6,9-11H,7-8,13-14H2,1-3H3
InChIKeyJMCVOGIJSPAOPA-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.58
Rot. Bonds3

About 9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile

9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile (PubChem CID 40631656) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile
PubChem CID40631656
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile
SMILESCOc1cc2c(cc1OC)C1=C(C#N)CN(c3cccc(C)c3)CN1CC2
InChIInChI=1S/C22H23N3O2/c1-15-5-4-6-18(9-15)25-13-17(12-23)22-19-11-21(27-3)20(26-2)10-16(19)7-8-24(22)14-25/h4-6,9-11H,7-8,13-14H2,1-3H3
InChIKeyJMCVOGIJSPAOPA-UHFFFAOYSA-N
XLogP3.58
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile?
The IUPAC name of 9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile (CID 40631656) is 9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile.
What is the SMILES notation for 9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile?
The canonical SMILES for 9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile is COc1cc2c(cc1OC)C1=C(C#N)CN(c3cccc(C)c3)CN1CC2.
What is the InChIKey of 9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile?
The InChIKey is JMCVOGIJSPAOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15-5-4-6-18(9-15)25-13-17(12-23)22-19-11-21(27-3)20(26-2)10-16(19)7-8-24(22)14-25/h4-6,9-11H,7-8,13-14H2,1-3H3.
What are the key properties of 9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile?
9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile has a molecular weight of 361.45 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile is sourced from PubChem (CID 40631656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).