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

C31H46N4O — CID 4555647

IUPAC1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)N1CCc2nc(-c3ccccc3)nc(N3CCCC3)c2C1
InChIInChI=1S/C31H46N4O/c1-2-3-4-5-6-7-8-9-10-11-15-20-29(36)35-24-21-28-27(25-35)31(34-22-16-17-23-34)33-30(32-28)26-18-13-12-14-19-26/h12-14,18-19H,2-11,15-17,20-25H2,1H3
InChIKeyQKKAXKYDOLJOAR-UHFFFAOYSA-N
MW490.74 g/mol
LogP7.33
Rot. Bonds14

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

1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one (PubChem CID 4555647) has the molecular formula C31H46N4O and a molecular weight of 490.74 g/mol. Its IUPAC name is 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one.

Molecular Properties

Compound Name1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one
PubChem CID4555647
Molecular FormulaC31H46N4O
Molecular Weight490.74 g/mol
Exact Mass490.37
IUPAC Name1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)N1CCc2nc(-c3ccccc3)nc(N3CCCC3)c2C1
InChIInChI=1S/C31H46N4O/c1-2-3-4-5-6-7-8-9-10-11-15-20-29(36)35-24-21-28-27(25-35)31(34-22-16-17-23-34)33-30(32-28)26-18-13-12-14-19-26/h12-14,18-19H,2-11,15-17,20-25H2,1H3
InChIKeyQKKAXKYDOLJOAR-UHFFFAOYSA-N
XLogP7.33
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one?
The IUPAC name of 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one (CID 4555647) is 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one.
What is the SMILES notation for 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one?
The canonical SMILES for 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one is CCCCCCCCCCCCCC(=O)N1CCc2nc(-c3ccccc3)nc(N3CCCC3)c2C1.
What is the InChIKey of 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one?
The InChIKey is QKKAXKYDOLJOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O/c1-2-3-4-5-6-7-8-9-10-11-15-20-29(36)35-24-21-28-27(25-35)31(34-22-16-17-23-34)33-30(32-28)26-18-13-12-14-19-26/h12-14,18-19H,2-11,15-17,20-25H2,1H3.
What are the key properties of 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one?
1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one has a molecular weight of 490.74 g/mol, XLogP of 7.33, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one is sourced from PubChem (CID 4555647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).