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

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

2-[(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-3-yl]-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136850519) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-3-yl]-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name	2-[(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-3-yl]-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID	136850519
Molecular Formula	C26H32N4O3
Molecular Weight	448.57 g/mol
Exact Mass	448.25
IUPAC Name	2-[(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-3-yl]-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILES	COc1ccccc1CN1CCc2nc([C@H]3CCN(C(=O)C[C@H]4C=CCC4)C3)[nH]c(=O)c2C1
InChI	InChI=1S/C26H32N4O3/c1-33-23-9-5-4-8-19(23)15-29-12-11-22-21(17-29)26(32)28-25(27-22)20-10-13-30(16-20)24(31)14-18-6-2-3-7-18/h2,4-6,8-9,18,20H,3,7,10-17H2,1H3,(H,27,28,32)/t18-,20-/m0/s1
InChIKey	HUGXMROWVOQRKB-ICSRJNTNSA-N
XLogP	3.01
TPSA	78.53 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-3-yl]-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-3-yl]-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136850519) is 2-[(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-3-yl]-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-3-yl]-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-3-yl]-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccccc1CN1CCc2nc([C@H]3CCN(C(=O)C[C@H]4C=CCC4)C3)[nH]c(=O)c2C1.

What is the InChIKey of 2-[(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-3-yl]-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is HUGXMROWVOQRKB-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-33-23-9-5-4-8-19(23)15-29-12-11-22-21(17-29)26(32)28-25(27-22)20-10-13-30(16-20)24(31)14-18-6-2-3-7-18/h2,4-6,8-9,18,20H,3,7,10-17H2,1H3,(H,27,28,32)/t18-,20-/m0/s1.

What are the key properties of 2-[(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-3-yl]-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-[(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-3-yl]-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 448.57 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-3-yl]-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136850519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).