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

C27H36N4O2 — CID 137090401

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

2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 137090401) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 137090401
• Molecular Formula: C27H36N4O2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.28
• IUPAC Name: 2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: CC(C)N1CCc2c(nc([C@@H]3CCCN3C(=O)[C@H](c3ccccc3)C3CCCC3)[nH]c2=O)C1
• InChI: InChI=1S/C27H36N4O2/c1-18(2)30-16-14-21-22(17-30)28-25(29-26(21)32)23-13-8-15-31(23)27(33)24(20-11-6-7-12-20)19-9-4-3-5-10-19/h3-5,9-10,18,20,23-24H,6-8,11-17H2,1-2H3,(H,28,29,32)/t23-,24+/m0/s1
• InChIKey: QLOBMSMQOHMTDO-BJKOFHAPSA-N
• XLogP: 4.17
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 137090401) is 2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)N1CCc2c(nc([C@@H]3CCCN3C(=O)[C@H](c3ccccc3)C3CCCC3)[nH]c2=O)C1.

What is the InChIKey of 2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is QLOBMSMQOHMTDO-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-18(2)30-16-14-21-22(17-30)28-25(29-26(21)32)23-13-8-15-31(23)27(33)24(20-11-6-7-12-20)19-9-4-3-5-10-19/h3-5,9-10,18,20,23-24H,6-8,11-17H2,1-2H3,(H,28,29,32)/t23-,24+/m0/s1.

What are the key properties of 2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 448.61 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137090401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).