2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C25H32N4O3 — CID 136735616

IUPAC2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc([C@H]4CCN(C(=O)C5CCCC5)C4)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C25H32N4O3/c1-32-20-8-6-17(7-9-20)14-28-12-11-22-21(16-28)24(30)27-23(26-22)19-10-13-29(15-19)25(31)18-4-2-3-5-18/h6-9,18-19H,2-5,10-16H2,1H3,(H,26,27,30)/t19-/m0/s1
InChIKeyPWAPWOHWSHSCBY-IBGZPJMESA-N
MW436.56 g/mol
LogP2.84
Rot. Bonds5

About 2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136735616) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136735616
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc([C@H]4CCN(C(=O)C5CCCC5)C4)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C25H32N4O3/c1-32-20-8-6-17(7-9-20)14-28-12-11-22-21(16-28)24(30)27-23(26-22)19-10-13-29(15-19)25(31)18-4-2-3-5-18/h6-9,18-19H,2-5,10-16H2,1H3,(H,26,27,30)/t19-/m0/s1
InChIKeyPWAPWOHWSHSCBY-IBGZPJMESA-N
XLogP2.84
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(cyclopropanecarbonyl)-2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735552
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
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-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865920
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-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795889
2-[1-(cyclobutanecarbonyl)piperidin-4-yl]-6-[(5-methylthiophen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796031
2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735554
6-(cyclopropanecarbonyl)-2-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891428
2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774685
2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796855
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136735616) is 2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3nc([C@H]4CCN(C(=O)C5CCCC5)C4)[nH]c(=O)c3C2)cc1.
What is the InChIKey of 2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PWAPWOHWSHSCBY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N4O3/c1-32-20-8-6-17(7-9-20)14-28-12-11-22-21(16-28)24(30)27-23(26-22)19-10-13-29(15-19)25(31)18-4-2-3-5-18/h6-9,18-19H,2-5,10-16H2,1H3,(H,26,27,30)/t19-/m0/s1.
What are the key properties of 2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 436.56 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136735616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).