3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

C31H36FN5O2 — CID 14013127

IUPAC3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCN1CCC(Cc3nc4ccc(O)cc4n3Cc3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C31H36FN5O2/c1-21-26(31(39)36-14-3-2-4-29(36)33-21)13-17-35-15-11-22(12-16-35)18-30-34-27-10-9-25(38)19-28(27)37(30)20-23-5-7-24(32)8-6-23/h5-10,19,22,38H,2-4,11-18,20H2,1H3
InChIKeyOHPGQPVYDYDMAO-UHFFFAOYSA-N
MW529.66 g/mol
LogP4.63
Rot. Bonds7

About 3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 14013127) has the molecular formula C31H36FN5O2 and a molecular weight of 529.66 g/mol. Its IUPAC name is 3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID14013127
Molecular FormulaC31H36FN5O2
Molecular Weight529.66 g/mol
Exact Mass529.29
IUPAC Name3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCN1CCC(Cc3nc4ccc(O)cc4n3Cc3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C31H36FN5O2/c1-21-26(31(39)36-14-3-2-4-29(36)33-21)13-17-35-15-11-22(12-16-35)18-30-34-27-10-9-25(38)19-28(27)37(30)20-23-5-7-24(32)8-6-23/h5-10,19,22,38H,2-4,11-18,20H2,1H3
InChIKeyOHPGQPVYDYDMAO-UHFFFAOYSA-N
XLogP4.63
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 14013127) is 3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1nc2n(c(=O)c1CCN1CCC(Cc3nc4ccc(O)cc4n3Cc3ccc(F)cc3)CC1)CCCC2.
What is the InChIKey of 3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OHPGQPVYDYDMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O2/c1-21-26(31(39)36-14-3-2-4-29(36)33-21)13-17-35-15-11-22(12-16-35)18-30-34-27-10-9-25(38)19-28(27)37(30)20-23-5-7-24(32)8-6-23/h5-10,19,22,38H,2-4,11-18,20H2,1H3.
What are the key properties of 3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 529.66 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 14013127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).