2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C25H31N5O3 — CID 136682446

IUPAC2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(c1ccncc1)N1CCc2c(nc([C@H]3CCCN3C(=O)CCC3CCCC3)[nH]c2=O)C1
InChIInChI=1S/C25H31N5O3/c31-22(8-7-17-4-1-2-5-17)30-14-3-6-21(30)23-27-20-16-29(15-11-19(20)24(32)28-23)25(33)18-9-12-26-13-10-18/h9-10,12-13,17,21H,1-8,11,14-16H2,(H,27,28,32)/t21-/m1/s1
InChIKeyRATWYQLILMRJJH-OAQYLSRUSA-N
MW449.56 g/mol
LogP3.00
Rot. Bonds5

About 2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136682446) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136682446
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(c1ccncc1)N1CCc2c(nc([C@H]3CCCN3C(=O)CCC3CCCC3)[nH]c2=O)C1
InChIInChI=1S/C25H31N5O3/c31-22(8-7-17-4-1-2-5-17)30-14-3-6-21(30)23-27-20-16-29(15-11-19(20)24(32)28-23)25(33)18-9-12-26-13-10-18/h9-10,12-13,17,21H,1-8,11,14-16H2,(H,27,28,32)/t21-/m1/s1
InChIKeyRATWYQLILMRJJH-OAQYLSRUSA-N
XLogP3.00
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892221
2-[(2R)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774715
2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682425
2-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892112
2-[(2R)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774717
2-[(2R)-1-(cyclohexanecarbonyl)piperidin-2-yl]-7-(pyridine-3-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681511
2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774699
7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681728
2-[1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796709
2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891180
7-acetyl-2-[(2R)-1-(2-cyclohexylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774883
7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681688

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136682446) is 2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(c1ccncc1)N1CCc2c(nc([C@H]3CCCN3C(=O)CCC3CCCC3)[nH]c2=O)C1.
What is the InChIKey of 2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RATWYQLILMRJJH-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31N5O3/c31-22(8-7-17-4-1-2-5-17)30-14-3-6-21(30)23-27-20-16-29(15-11-19(20)24(32)28-23)25(33)18-9-12-26-13-10-18/h9-10,12-13,17,21H,1-8,11,14-16H2,(H,27,28,32)/t21-/m1/s1.
What are the key properties of 2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 449.56 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136682446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).