4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide

C33H41N9O3 — CID 123778978

About 4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 123778978) has the molecular formula C33H41N9O3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 123778978
• Molecular Formula: C33H41N9O3
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.33
• IUPAC Name: 4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
• SMILES: CNCCCOc1ccc(-c2cccc(CC(NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)cn1
• InChI: InChI=1S/C33H41N9O3/c1-35-16-3-17-45-30-15-12-27(21-36-30)26-5-2-4-23(18-26)19-29(38-32(43)25-8-6-22(20-34)7-9-25)33(44)37-28-13-10-24(11-14-28)31-39-41-42-40-31/h2,4-5,10-15,18,21-22,25,29,35H,3,6-9,16-17,19-20,34H2,1H3,(H,37,44)(H,38,43)(H,39,40,41,42)
• InChIKey: RVAXCTANRMIVDE-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 172.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide (CID 123778978) is 4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide is CNCCCOc1ccc(-c2cccc(CC(NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)cn1.

What is the InChIKey of 4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is RVAXCTANRMIVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O3/c1-35-16-3-17-45-30-15-12-27(21-36-30)26-5-2-4-23(18-26)19-29(38-32(43)25-8-6-22(20-34)7-9-25)33(44)37-28-13-10-24(11-14-28)31-39-41-42-40-31/h2,4-5,10-15,18,21-22,25,29,35H,3,6-9,16-17,19-20,34H2,1H3,(H,37,44)(H,38,43)(H,39,40,41,42).

What are the key properties of 4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?

4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 611.75 g/mol, XLogP of 3.35, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123778978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).