7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C23H30FN5O — CID 136673329

IUPAC7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCCCC2)nc2c1CCN(Cc1ccc(N3CCCC3)c(F)c1)C2
InChIInChI=1S/C23H30FN5O/c24-19-14-17(6-7-21(19)28-9-4-5-10-28)15-27-13-8-18-20(16-27)25-23(26-22(18)30)29-11-2-1-3-12-29/h6-7,14H,1-5,8-13,15-16H2,(H,25,26,30)
InChIKeyFEJYUHUPXHOCOL-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.06
Rot. Bonds4

About 7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136673329) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is 7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136673329
Molecular FormulaC23H30FN5O
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCCCC2)nc2c1CCN(Cc1ccc(N3CCCC3)c(F)c1)C2
InChIInChI=1S/C23H30FN5O/c24-19-14-17(6-7-21(19)28-9-4-5-10-28)15-27-13-8-18-20(16-27)25-23(26-22(18)30)29-11-2-1-3-12-29/h6-7,14H,1-5,8-13,15-16H2,(H,25,26,30)
InChIKeyFEJYUHUPXHOCOL-UHFFFAOYSA-N
XLogP3.06
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-7-[(3,4-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865019
7-[(5-methylthiophen-2-yl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136680848
2-(azepan-1-yl)-6-(quinoxalin-6-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136673360
7-[(3,4-difluorophenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865026
7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674493
7-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865381
2-pyrrolidin-1-yl-6-(quinolin-6-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136907868
7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865382
2-(2-methylpiperidin-1-yl)-7-(quinoxalin-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707103
2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864951
7-[(3-fluoro-4-methylphenyl)methyl]-2-pyridin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865688
7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816160

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136673329) is 7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(N2CCCCC2)nc2c1CCN(Cc1ccc(N3CCCC3)c(F)c1)C2.
What is the InChIKey of 7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FEJYUHUPXHOCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O/c24-19-14-17(6-7-21(19)28-9-4-5-10-28)15-27-13-8-18-20(16-27)25-23(26-22(18)30)29-11-2-1-3-12-29/h6-7,14H,1-5,8-13,15-16H2,(H,25,26,30).
What are the key properties of 7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 411.53 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136673329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).