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

C23H29N5O3 — CID 136892112

IUPAC2-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCC(CC)C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2
InChIInChI=1S/C23H29N5O3/c1-3-15(4-2)23(31)28-12-5-6-19(28)20-25-18-14-27(13-9-17(18)21(29)26-20)22(30)16-7-10-24-11-8-16/h7-8,10-11,15,19H,3-6,9,12-14H2,1-2H3,(H,25,26,29)/t19-/m1/s1
InChIKeyBTGCFEINZBXHKC-LJQANCHMSA-N
MW423.52 g/mol
LogP2.46
Rot. Bonds5

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

2-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136892112) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136892112
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCC(CC)C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2
InChIInChI=1S/C23H29N5O3/c1-3-15(4-2)23(31)28-12-5-6-19(28)20-25-18-14-27(13-9-17(18)21(29)26-20)22(30)16-7-10-24-11-8-16/h7-8,10-11,15,19H,3-6,9,12-14H2,1-2H3,(H,25,26,29)/t19-/m1/s1
InChIKeyBTGCFEINZBXHKC-LJQANCHMSA-N
XLogP2.46
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.46
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-[(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-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682446
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
2-[(2R)-1-(cyclohexanecarbonyl)piperidin-2-yl]-7-(pyridine-3-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681511
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-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892129
2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892080
7-acetyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774910
2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681999
2-[(2R)-1-[(2R)-oxolane-2-carbonyl]piperidin-2-yl]-7-(pyridine-3-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681515
7-(cyclopropanecarbonyl)-2-[(2R)-1-[(2S)-2-(4-methylphenyl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860827

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(2-ethylbutanoyl)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-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136892112) is 2-[(2R)-1-(2-ethylbutanoyl)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-(2-ethylbutanoyl)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-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCC(CC)C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2.
What is the InChIKey of 2-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BTGCFEINZBXHKC-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-3-15(4-2)23(31)28-12-5-6-19(28)20-25-18-14-27(13-9-17(18)21(29)26-20)22(30)16-7-10-24-11-8-16/h7-8,10-11,15,19H,3-6,9,12-14H2,1-2H3,(H,25,26,29)/t19-/m1/s1.
What are the key properties of 2-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 423.52 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136892112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).