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

C23H32N4O4 — CID 136766622

IUPAC7-(cyclopropanecarbonyl)-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOC1CCC(C(=O)N2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(C(=O)C3CC3)C4)C2)CC1
InChIInChI=1S/C23H32N4O4/c1-31-17-6-4-15(5-7-17)22(29)26-10-8-16(12-26)20-24-19-13-27(23(30)14-2-3-14)11-9-18(19)21(28)25-20/h14-17H,2-13H2,1H3,(H,24,25,28)/t15?,16-,17?/m0/s1
InChIKeyAIIWSAXHZNLGBY-CGZBRXJRSA-N
MW428.53 g/mol
LogP1.59
Rot. Bonds4

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

7-(cyclopropanecarbonyl)-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136766622) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 7-(cyclopropanecarbonyl)-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(cyclopropanecarbonyl)-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136766622
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name7-(cyclopropanecarbonyl)-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOC1CCC(C(=O)N2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(C(=O)C3CC3)C4)C2)CC1
InChIInChI=1S/C23H32N4O4/c1-31-17-6-4-15(5-7-17)22(29)26-10-8-16(12-26)20-24-19-13-27(23(30)14-2-3-14)11-9-18(19)21(28)25-20/h14-17H,2-13H2,1H3,(H,24,25,28)/t15?,16-,17?/m0/s1
InChIKeyAIIWSAXHZNLGBY-CGZBRXJRSA-N
XLogP1.59
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropanecarbonyl)-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(cyclopropanecarbonyl)-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136766622) is 7-(cyclopropanecarbonyl)-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(cyclopropanecarbonyl)-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(cyclopropanecarbonyl)-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COC1CCC(C(=O)N2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(C(=O)C3CC3)C4)C2)CC1.
What is the InChIKey of 7-(cyclopropanecarbonyl)-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is AIIWSAXHZNLGBY-CGZBRXJRSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-31-17-6-4-15(5-7-17)22(29)26-10-8-16(12-26)20-24-19-13-27(23(30)14-2-3-14)11-9-18(19)21(28)25-20/h14-17H,2-13H2,1H3,(H,24,25,28)/t15?,16-,17?/m0/s1.
What are the key properties of 7-(cyclopropanecarbonyl)-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(cyclopropanecarbonyl)-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 428.53 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropanecarbonyl)-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136766622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).