7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline

C33H30N2 — CID 10695037

IUPAC7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
SMILESc1ccc(CCc2ccc(C3=C(Cc4ccccc4)c4ccccc4C4=NCCCN43)cc2)cc1
InChIInChI=1S/C33H30N2/c1-3-10-25(11-4-1)16-17-26-18-20-28(21-19-26)32-31(24-27-12-5-2-6-13-27)29-14-7-8-15-30(29)33-34-22-9-23-35(32)33/h1-8,10-15,18-21H,9,16-17,22-24H2
InChIKeyWFDFVRLNWYBFOT-UHFFFAOYSA-N
MW454.62 g/mol
LogP7.05
Rot. Bonds6

About 7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline

7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline (PubChem CID 10695037) has the molecular formula C33H30N2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline.

Molecular Properties

Compound Name7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
PubChem CID10695037
Molecular FormulaC33H30N2
Molecular Weight454.62 g/mol
Exact Mass454.24
IUPAC Name7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
SMILESc1ccc(CCc2ccc(C3=C(Cc4ccccc4)c4ccccc4C4=NCCCN43)cc2)cc1
InChIInChI=1S/C33H30N2/c1-3-10-25(11-4-1)16-17-26-18-20-28(21-19-26)32-31(24-27-12-5-2-6-13-27)29-14-7-8-15-30(29)33-34-22-9-23-35(32)33/h1-8,10-15,18-21H,9,16-17,22-24H2
InChIKeyWFDFVRLNWYBFOT-UHFFFAOYSA-N
XLogP7.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The IUPAC name of 7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline (CID 10695037) is 7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline.
What is the SMILES notation for 7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The canonical SMILES for 7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline is c1ccc(CCc2ccc(C3=C(Cc4ccccc4)c4ccccc4C4=NCCCN43)cc2)cc1.
What is the InChIKey of 7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The InChIKey is WFDFVRLNWYBFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2/c1-3-10-25(11-4-1)16-17-26-18-20-28(21-19-26)32-31(24-27-12-5-2-6-13-27)29-14-7-8-15-30(29)33-34-22-9-23-35(32)33/h1-8,10-15,18-21H,9,16-17,22-24H2.
What are the key properties of 7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline has a molecular weight of 454.62 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline is sourced from PubChem (CID 10695037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).