4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide

C35H48N4O3 — CID 127021019

About 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 127021019) has the molecular formula C35H48N4O3 and a molecular weight of 572.79 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 127021019
• Molecular Formula: C35H48N4O3
• Molecular Weight: 572.79 g/mol
• Exact Mass: 572.37
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide
• SMILES: CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)C1CCC(CN)CC1
• InChI: InChI=1S/C35H48N4O3/c1-2-3-4-5-6-9-22-37-35(41)33(39-34(40)29-16-12-27(24-36)13-17-29)23-26-14-20-31(21-15-26)42-25-30-19-18-28-10-7-8-11-32(28)38-30/h7-8,10-11,14-15,18-21,27,29,33H,2-6,9,12-13,16-17,22-25,36H2,1H3,(H,37,41)(H,39,40)/t27?,29?,33-/m0/s1
• InChIKey: ZGUNTZKJIWJKEH-JSJPEOMGSA-N
• XLogP: 6.08
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.79
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide (CID 127021019) is 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide is CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)C1CCC(CN)CC1.

What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is ZGUNTZKJIWJKEH-JSJPEOMGSA-N. The full InChI is InChI=1S/C35H48N4O3/c1-2-3-4-5-6-9-22-37-35(41)33(39-34(40)29-16-12-27(24-36)13-17-29)23-26-14-20-31(21-15-26)42-25-30-19-18-28-10-7-8-11-32(28)38-30/h7-8,10-11,14-15,18-21,27,29,33H,2-6,9,12-13,16-17,22-25,36H2,1H3,(H,37,41)(H,39,40)/t27?,29?,33-/m0/s1.

What are the key properties of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide?

4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 572.79 g/mol, XLogP of 6.08, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 127021019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).