3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline

C27H28N2O2 — CID 10001730

IUPAC3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline
SMILESCOc1cc2c(cc1OC)C1=C(c3ccccc3)CN(Cc3ccccc3)CN1CC2
InChIInChI=1S/C27H28N2O2/c1-30-25-15-22-13-14-29-19-28(17-20-9-5-3-6-10-20)18-24(21-11-7-4-8-12-21)27(29)23(22)16-26(25)31-2/h3-12,15-16H,13-14,17-19H2,1-2H3
InChIKeyFMDJHEYWPZNGGZ-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.90
Rot. Bonds5

About 3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline

3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline (PubChem CID 10001730) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline.

Molecular Properties

Compound Name3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline
PubChem CID10001730
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline
SMILESCOc1cc2c(cc1OC)C1=C(c3ccccc3)CN(Cc3ccccc3)CN1CC2
InChIInChI=1S/C27H28N2O2/c1-30-25-15-22-13-14-29-19-28(17-20-9-5-3-6-10-20)18-24(21-11-7-4-8-12-21)27(29)23(22)16-26(25)31-2/h3-12,15-16H,13-14,17-19H2,1-2H3
InChIKeyFMDJHEYWPZNGGZ-UHFFFAOYSA-N
XLogP4.90
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline?
The IUPAC name of 3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline (CID 10001730) is 3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline.
What is the SMILES notation for 3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline?
The canonical SMILES for 3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline is COc1cc2c(cc1OC)C1=C(c3ccccc3)CN(Cc3ccccc3)CN1CC2.
What is the InChIKey of 3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline?
The InChIKey is FMDJHEYWPZNGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-30-25-15-22-13-14-29-19-28(17-20-9-5-3-6-10-20)18-24(21-11-7-4-8-12-21)27(29)23(22)16-26(25)31-2/h3-12,15-16H,13-14,17-19H2,1-2H3.
What are the key properties of 3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline?
3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline has a molecular weight of 412.53 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9,10-dimethoxy-1-phenyl-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline is sourced from PubChem (CID 10001730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).