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

C30H41ClN8O3 — CID 136640343

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

tert-butyl 4-[4-(5-chloro-3-pyridinyl)-6-[(E)-N'-hydroxycarbamimidoyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 136640343) has the molecular formula C30H41ClN8O3 and a molecular weight of 597.16 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-chloro-3-pyridinyl)-6-[(E)-N'-hydroxycarbamimidoyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(5-chloro-3-pyridinyl)-6-[(E)-N'-hydroxycarbamimidoyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 136640343
• Molecular Formula: C30H41ClN8O3
• Molecular Weight: 597.16 g/mol
• Exact Mass: 596.30
• IUPAC Name: tert-butyl 4-[4-(5-chloro-3-pyridinyl)-6-[(E)-N'-hydroxycarbamimidoyl]-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)CC3C)nc3cc(/C(N)=N\O)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C30H41ClN8O3/c1-18-6-8-20(9-7-18)17-39-26-23(13-24(27(32)36-41)34-25(26)21-12-22(31)15-33-14-21)35-28(39)38-11-10-37(16-19(38)2)29(40)42-30(3,4)5/h12-15,18-20,41H,6-11,16-17H2,1-5H3,(H2,32,36)
• InChIKey: NSUFNTMKGSOEKW-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 134.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.16
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-(5-chloro-3-pyridinyl)-6-[(E)-N'-hydroxycarbamimidoyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate (CID 136640343) is tert-butyl 4-[4-(5-chloro-3-pyridinyl)-6-[(E)-N'-hydroxycarbamimidoyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-(5-chloro-3-pyridinyl)-6-[(E)-N'-hydroxycarbamimidoyl]-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)CC3C)nc3cc(/C(N)=N\O)nc(-c4cncc(Cl)c4)c32)CC1.

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

The InChIKey is NSUFNTMKGSOEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN8O3/c1-18-6-8-20(9-7-18)17-39-26-23(13-24(27(32)36-41)34-25(26)21-12-22(31)15-33-14-21)35-28(39)38-11-10-37(16-19(38)2)29(40)42-30(3,4)5/h12-15,18-20,41H,6-11,16-17H2,1-5H3,(H2,32,36).

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

tert-butyl 4-[4-(5-chloro-3-pyridinyl)-6-[(E)-N'-hydroxycarbamimidoyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 597.16 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(5-chloro-3-pyridinyl)-6-[(E)-N'-hydroxycarbamimidoyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 136640343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).