4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide

C27H35ClN6O2 — CID 144652437

About 4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide

4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide (PubChem CID 144652437) has the molecular formula C27H35ClN6O2 and a molecular weight of 511.07 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide.

Molecular Properties

• Compound Name: 4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide
• PubChem CID: 144652437
• Molecular Formula: C27H35ClN6O2
• Molecular Weight: 511.07 g/mol
• Exact Mass: 510.25
• IUPAC Name: 4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide
• SMILES: CCOC(c1nc2cc(/C(N)=N/O)nc(-c3cncc(Cl)c3)c2n1CC1CCCCC1)C1CCCC1
• InChI: InChI=1S/C27H35ClN6O2/c1-2-36-25(18-10-6-7-11-18)27-32-21-13-22(26(29)33-35)31-23(19-12-20(28)15-30-14-19)24(21)34(27)16-17-8-4-3-5-9-17/h12-15,17-18,25,35H,2-11,16H2,1H3,(H2,29,33)
• InChIKey: TXLFPBZHOZGLRL-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 111.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.07
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide?

The IUPAC name of 4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide (CID 144652437) is 4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide.

What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide?

The canonical SMILES for 4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide is CCOC(c1nc2cc(/C(N)=N/O)nc(-c3cncc(Cl)c3)c2n1CC1CCCCC1)C1CCCC1.

What is the InChIKey of 4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide?

The InChIKey is TXLFPBZHOZGLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O2/c1-2-36-25(18-10-6-7-11-18)27-32-21-13-22(26(29)33-35)31-23(19-12-20(28)15-30-14-19)24(21)34(27)16-17-8-4-3-5-9-17/h12-15,17-18,25,35H,2-11,16H2,1H3,(H2,29,33).

What are the key properties of 4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide?

4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide has a molecular weight of 511.07 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-[cyclopentyl(ethoxy)methyl]-N'-hydroxyimidazo[4,5-c]pyridine-6-carboximidamide is sourced from PubChem (CID 144652437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).