2-[(3S)-1-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C25H27N5O2 — CID 136682084

IUPAC2-[(3S)-1-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(Cc1ccccc1)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1
InChIInChI=1S/C25H27N5O2/c31-23(13-18-5-2-1-3-6-18)30-12-8-20(16-30)24-27-22-17-29(11-9-21(22)25(32)28-24)15-19-7-4-10-26-14-19/h1-7,10,14,20H,8-9,11-13,15-17H2,(H,27,28,32)/t20-/m0/s1
InChIKeyWBILYPXEHNDLGX-FQEVSTJZSA-N
MW429.52 g/mol
LogP2.28
Rot. Bonds5

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

2-[(3S)-1-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136682084) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[(3S)-1-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S)-1-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136682084
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name2-[(3S)-1-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(Cc1ccccc1)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1
InChIInChI=1S/C25H27N5O2/c31-23(13-18-5-2-1-3-6-18)30-12-8-20(16-30)24-27-22-17-29(11-9-21(22)25(32)28-24)15-19-7-4-10-26-14-19/h1-7,10,14,20H,8-9,11-13,15-17H2,(H,27,28,32)/t20-/m0/s1
InChIKeyWBILYPXEHNDLGX-FQEVSTJZSA-N
XLogP2.28
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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
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-benzyl-2-(1-butanoylpiperidin-4-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136730806
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
6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796114
7-(cyclopropanecarbonyl)-2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797039
7-(cyclopropanecarbonyl)-2-[(3R)-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681393
7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682117
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
7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774936

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-phenylacetyl)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-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136682084) is 2-[(3S)-1-(2-phenylacetyl)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-(2-phenylacetyl)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-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(Cc1ccccc1)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1.
What is the InChIKey of 2-[(3S)-1-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WBILYPXEHNDLGX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N5O2/c31-23(13-18-5-2-1-3-6-18)30-12-8-20(16-30)24-27-22-17-29(11-9-21(22)25(32)28-24)15-19-7-4-10-26-14-19/h1-7,10,14,20H,8-9,11-13,15-17H2,(H,27,28,32)/t20-/m0/s1.
What are the key properties of 2-[(3S)-1-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(3S)-1-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 429.52 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136682084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).