6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C23H28F2N4O2 — CID 136892271

IUPAC6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCC(=O)N1CCc2nc([C@H]3CCCN(Cc4cccc(F)c4F)C3)[nH]c(=O)c2C1
InChIInChI=1S/C23H28F2N4O2/c1-2-5-20(30)29-11-9-19-17(14-29)23(31)27-22(26-19)16-7-4-10-28(13-16)12-15-6-3-8-18(24)21(15)25/h3,6,8,16H,2,4-5,7,9-14H2,1H3,(H,26,27,31)/t16-/m0/s1
InChIKeyBLDYGZBUYRQECD-INIZCTEOSA-N
MW430.50 g/mol
LogP3.11
Rot. Bonds5

About 6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136892271) has the molecular formula C23H28F2N4O2 and a molecular weight of 430.50 g/mol. Its IUPAC name is 6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136892271
Molecular FormulaC23H28F2N4O2
Molecular Weight430.50 g/mol
Exact Mass430.22
IUPAC Name6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCC(=O)N1CCc2nc([C@H]3CCCN(Cc4cccc(F)c4F)C3)[nH]c(=O)c2C1
InChIInChI=1S/C23H28F2N4O2/c1-2-5-20(30)29-11-9-19-17(14-29)23(31)27-22(26-19)16-7-4-10-28(13-16)12-15-6-3-8-18(24)21(15)25/h3,6,8,16H,2,4-5,7,9-14H2,1H3,(H,26,27,31)/t16-/m0/s1
InChIKeyBLDYGZBUYRQECD-INIZCTEOSA-N
XLogP3.11
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796229
6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796114
6-(cyclopropanecarbonyl)-2-[(3S)-1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136764131
2-[(3R)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892218
2-[(3S)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892219
2-[1-(2-fluorobenzoyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795630
6-methyl-2-[(3S)-1-(3-phenylpropanoyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869411
6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795701
2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869431
6-(cyclopropanecarbonyl)-2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735552
2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795642
6-(cyclopropanecarbonyl)-2-[(3R)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735309

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136892271) is 6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCC(=O)N1CCc2nc([C@H]3CCCN(Cc4cccc(F)c4F)C3)[nH]c(=O)c2C1.
What is the InChIKey of 6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BLDYGZBUYRQECD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28F2N4O2/c1-2-5-20(30)29-11-9-19-17(14-29)23(31)27-22(26-19)16-7-4-10-28(13-16)12-15-6-3-8-18(24)21(15)25/h3,6,8,16H,2,4-5,7,9-14H2,1H3,(H,26,27,31)/t16-/m0/s1.
What are the key properties of 6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 430.50 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136892271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).