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

C25H30N6O2 — CID 136795701

IUPAC6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCC(=O)N1CCc2nc(C3CCN(Cc4ccc5nccnc5c4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C25H30N6O2/c1-2-3-23(32)31-13-8-20-19(16-31)25(33)29-24(28-20)18-6-11-30(12-7-18)15-17-4-5-21-22(14-17)27-10-9-26-21/h4-5,9-10,14,18H,2-3,6-8,11-13,15-16H2,1H3,(H,28,29,33)
InChIKeyJJSDNJWLTCRBLM-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.78
Rot. Bonds5

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

6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136795701) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136795701
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCC(=O)N1CCc2nc(C3CCN(Cc4ccc5nccnc5c4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C25H30N6O2/c1-2-3-23(32)31-13-8-20-19(16-31)25(33)29-24(28-20)18-6-11-30(12-7-18)15-17-4-5-21-22(14-17)27-10-9-26-21/h4-5,9-10,14,18H,2-3,6-8,11-13,15-16H2,1H3,(H,28,29,33)
InChIKeyJJSDNJWLTCRBLM-UHFFFAOYSA-N
XLogP2.78
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-butanoyl-2-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796058
6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796114
6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795974
7-benzyl-2-(1-butanoylpiperidin-4-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136730806
6-(cyclopropanecarbonyl)-2-[1-[(1-propylpyrazol-4-yl)methyl]piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796070
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
2-cyclopropyl-6-[(3,4-diethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918298
6-(cyclopropanecarbonyl)-2-[1-[(5-methylthiophen-3-yl)methyl]piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796067
2-(azepan-1-yl)-6-(quinoxalin-6-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136673360
6-(cyclopropanecarbonyl)-2-[(3R)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735309
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

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136795701) is 6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCC(=O)N1CCc2nc(C3CCN(Cc4ccc5nccnc5c4)CC3)[nH]c(=O)c2C1.
What is the InChIKey of 6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JJSDNJWLTCRBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-2-3-23(32)31-13-8-20-19(16-31)25(33)29-24(28-20)18-6-11-30(12-7-18)15-17-4-5-21-22(14-17)27-10-9-26-21/h4-5,9-10,14,18H,2-3,6-8,11-13,15-16H2,1H3,(H,28,29,33).
What are the key properties of 6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 446.56 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136795701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).