benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate

C35H43N7O3 — CID 158122537

About benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate

benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate (PubChem CID 158122537) has the molecular formula C35H43N7O3 and a molecular weight of 609.78 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate
• PubChem CID: 158122537
• Molecular Formula: C35H43N7O3
• Molecular Weight: 609.78 g/mol
• Exact Mass: 609.34
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2C)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H43N7O3/c1-26-11-7-8-16-32(26)40-18-10-15-30-31(23-40)37-34(44-25-28-14-9-17-39(28)3)38-33(30)41-19-20-42(29(22-41)21-36-2)35(43)45-24-27-12-5-4-6-13-27/h4-8,11-13,16,28-29H,9-10,14-15,17-25H2,1,3H3/t28-,29-/m0/s1
• InChIKey: XHFIMDFSOTXFSA-VMPREFPWSA-N
• XLogP: 4.96
• TPSA: 78.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.78
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate (CID 158122537) is benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2C)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate?

The InChIKey is XHFIMDFSOTXFSA-VMPREFPWSA-N. The full InChI is InChI=1S/C35H43N7O3/c1-26-11-7-8-16-32(26)40-18-10-15-30-31(23-40)37-34(44-25-28-14-9-17-39(28)3)38-33(30)41-19-20-42(29(22-41)21-36-2)35(43)45-24-27-12-5-4-6-13-27/h4-8,11-13,16,28-29H,9-10,14-15,17-25H2,1,3H3/t28-,29-/m0/s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate?

benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate has a molecular weight of 609.78 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158122537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).