2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C24H30N4O2S — CID 136763428

IUPAC2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccsc1CN1CCc2nc([C@H]3CCCN3C(=O)C[C@H]3C=CCC3)[nH]c(=O)c2C1
InChIInChI=1S/C24H30N4O2S/c1-16-9-12-31-21(16)15-27-11-8-19-18(14-27)24(30)26-23(25-19)20-7-4-10-28(20)22(29)13-17-5-2-3-6-17/h2,5,9,12,17,20H,3-4,6-8,10-11,13-15H2,1H3,(H,25,26,30)/t17-,20+/m0/s1
InChIKeyPMNWPCUMKYGKHY-FXAWDEMLSA-N
MW438.60 g/mol
LogP3.72
Rot. Bonds5

About 2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136763428) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136763428
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccsc1CN1CCc2nc([C@H]3CCCN3C(=O)C[C@H]3C=CCC3)[nH]c(=O)c2C1
InChIInChI=1S/C24H30N4O2S/c1-16-9-12-31-21(16)15-27-11-8-19-18(14-27)24(30)26-23(25-19)20-7-4-10-28(20)22(29)13-17-5-2-3-6-17/h2,5,9,12,17,20H,3-4,6-8,10-11,13-15H2,1H3,(H,25,26,30)/t17-,20+/m0/s1
InChIKeyPMNWPCUMKYGKHY-FXAWDEMLSA-N
XLogP3.72
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136763428) is 2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccsc1CN1CCc2nc([C@H]3CCCN3C(=O)C[C@H]3C=CCC3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PMNWPCUMKYGKHY-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-16-9-12-31-21(16)15-27-11-8-19-18(14-27)24(30)26-23(25-19)20-7-4-10-28(20)22(29)13-17-5-2-3-6-17/h2,5,9,12,17,20H,3-4,6-8,10-11,13-15H2,1H3,(H,25,26,30)/t17-,20+/m0/s1.
What are the key properties of 2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 438.60 g/mol, XLogP of 3.72, 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-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-2-yl]-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136763428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).