4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C21H23ClN4O — CID 171387414

IUPAC4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESO=C1NCCc2c1nc(C1CC1)nc2N1CCC(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H23ClN4O/c22-16-5-1-13(2-6-16)11-14-8-10-26(12-14)20-17-7-9-23-21(27)18(17)24-19(25-20)15-3-4-15/h1-2,5-6,14-15H,3-4,7-12H2,(H,23,27)
InChIKeyYNAXOFDGRSQSOU-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.36
Rot. Bonds4

About 4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171387414) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171387414
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESO=C1NCCc2c1nc(C1CC1)nc2N1CCC(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H23ClN4O/c22-16-5-1-13(2-6-16)11-14-8-10-26(12-14)20-17-7-9-23-21(27)18(17)24-19(25-20)15-3-4-15/h1-2,5-6,14-15H,3-4,7-12H2,(H,23,27)
InChIKeyYNAXOFDGRSQSOU-UHFFFAOYSA-N
XLogP3.36
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171387414) is 4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is O=C1NCCc2c1nc(C1CC1)nc2N1CCC(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is YNAXOFDGRSQSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c22-16-5-1-13(2-6-16)11-14-8-10-26(12-14)20-17-7-9-23-21(27)18(17)24-19(25-20)15-3-4-15/h1-2,5-6,14-15H,3-4,7-12H2,(H,23,27).
What are the key properties of 4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 382.90 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171387414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).