benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate

C29H37N7O3 — CID 156635023

About benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate (PubChem CID 156635023) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate
• PubChem CID: 156635023
• Molecular Formula: C29H37N7O3
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.30
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate
• SMILES: CN1CCC[C@H]1Cn1c2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc1=O)CC1(CC1)NC2
• InChI: InChI=1S/C29H37N7O3/c1-33-13-5-8-22(33)19-36-25-17-31-29(10-11-29)16-24(25)26(32-27(36)37)34-14-15-35(23(18-34)9-12-30)28(38)39-20-21-6-3-2-4-7-21/h2-4,6-7,22-23,31H,5,8-11,13-20H2,1H3/t22-,23-/m0/s1
• InChIKey: JPDKVXAMFPFAJO-GOTSBHOMSA-N
• XLogP: 2.26
• TPSA: 106.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate (CID 156635023) is benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate is CN1CCC[C@H]1Cn1c2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc1=O)CC1(CC1)NC2.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate?

The InChIKey is JPDKVXAMFPFAJO-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-33-13-5-8-22(33)19-36-25-17-31-29(10-11-29)16-24(25)26(32-27(36)37)34-14-15-35(23(18-34)9-12-30)28(38)39-20-21-6-3-2-4-7-21/h2-4,6-7,22-23,31H,5,8-11,13-20H2,1H3/t22-,23-/m0/s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate?

benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156635023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).