2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C25H31N5O2 — CID 137158780

IUPAC2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(C1[C@@H]2CCCC[C@@H]12)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1
InChIInChI=1S/C25H31N5O2/c31-24-20-8-10-29(13-16-4-3-9-26-12-16)15-21(20)27-23(28-24)17-7-11-30(14-17)25(32)22-18-5-1-2-6-19(18)22/h3-4,9,12,17-19,22H,1-2,5-8,10-11,13-15H2,(H,27,28,31)/t17-,18+,19+/m0/s1
InChIKeyCZRQCSFQSMBRPC-IPMKNSEASA-N
MW433.56 g/mol
LogP2.48
Rot. Bonds4

About 2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 137158780) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID137158780
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(C1[C@@H]2CCCC[C@@H]12)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1
InChIInChI=1S/C25H31N5O2/c31-24-20-8-10-29(13-16-4-3-9-26-12-16)15-21(20)27-23(28-24)17-7-11-30(14-17)25(32)22-18-5-1-2-6-19(18)22/h3-4,9,12,17-19,22H,1-2,5-8,10-11,13-15H2,(H,27,28,31)/t17-,18+,19+/m0/s1
InChIKeyCZRQCSFQSMBRPC-IPMKNSEASA-N
XLogP2.48
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(3R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766630
2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681577
2-[(3S)-1-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682084
2-[(3S)-1-(4-methylbenzoyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860745
2-[1-(3-cyclopentylpropanoyl)pyrrolidin-3-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136797218
7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136735641
2-cyclohexyl-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867260
6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796114
7-[(4-methoxyphenyl)methyl]-2-[(3R)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137036566
2-methyl-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867243
7-benzyl-2-(1-butanoylpiperidin-4-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136730806
2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681552

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 137158780) is 2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(C1[C@@H]2CCCC[C@@H]12)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1.
What is the InChIKey of 2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CZRQCSFQSMBRPC-IPMKNSEASA-N. The full InChI is InChI=1S/C25H31N5O2/c31-24-20-8-10-29(13-16-4-3-9-26-12-16)15-21(20)27-23(28-24)17-7-11-30(14-17)25(32)22-18-5-1-2-6-19(18)22/h3-4,9,12,17-19,22H,1-2,5-8,10-11,13-15H2,(H,27,28,31)/t17-,18+,19+/m0/s1.
What are the key properties of 2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 433.56 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137158780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).