tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate

C30H38ClN7O2 — CID 86724558

About tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 86724558) has the molecular formula C30H38ClN7O2 and a molecular weight of 564.13 g/mol. Its IUPAC name is tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 86724558
• Molecular Formula: C30H38ClN7O2
• Molecular Weight: 564.13 g/mol
• Exact Mass: 563.28
• IUPAC Name: tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate
• SMILES: CC1CCC(Cn2c(N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)nc3cc(C#N)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C30H38ClN7O2/c1-19-6-8-21(9-7-19)18-38-27-25(13-24(14-32)34-26(27)22-12-23(31)16-33-15-22)35-28(38)37-11-10-36(17-20(37)2)29(39)40-30(3,4)5/h12-13,15-16,19-21H,6-11,17-18H2,1-5H3/t19?,20-,21?/m1/s1
• InChIKey: AVVMYPJRWFMFKP-NYLDSWQDSA-N
• XLogP: 6.29
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.13
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate (CID 86724558) is tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate is CC1CCC(Cn2c(N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)nc3cc(C#N)nc(-c4cncc(Cl)c4)c32)CC1.

What is the InChIKey of tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is AVVMYPJRWFMFKP-NYLDSWQDSA-N. The full InChI is InChI=1S/C30H38ClN7O2/c1-19-6-8-21(9-7-19)18-38-27-25(13-24(14-32)34-26(27)22-12-23(31)16-33-15-22)35-28(38)37-11-10-36(17-20(37)2)29(39)40-30(3,4)5/h12-13,15-16,19-21H,6-11,17-18H2,1-5H3/t19?,20-,21?/m1/s1.

What are the key properties of tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 564.13 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86724558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).