4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide

C33H36N8O3 — CID 123225133

About 4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 123225133) has the molecular formula C33H36N8O3 and a molecular weight of 592.70 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 123225133
• Molecular Formula: C33H36N8O3
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.29
• IUPAC Name: 4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
• SMILES: NCC1CCC(C(=O)NC(Cc2ccc(-c3ccc4c(c3)NC(=O)CC4)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
• InChI: InChI=1S/C33H36N8O3/c34-19-21-3-7-25(8-4-21)32(43)37-29(33(44)35-27-14-11-24(12-15-27)31-38-40-41-39-31)17-20-1-5-22(6-2-20)26-10-9-23-13-16-30(42)36-28(23)18-26/h1-2,5-6,9-12,14-15,18,21,25,29H,3-4,7-8,13,16-17,19,34H2,(H,35,44)(H,36,42)(H,37,43)(H,38,39,40,41)
• InChIKey: PMRYLQAPRGMRGE-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 167.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide (CID 123225133) is 4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)NC(Cc2ccc(-c3ccc4c(c3)NC(=O)CC4)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.

What is the InChIKey of 4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is PMRYLQAPRGMRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O3/c34-19-21-3-7-25(8-4-21)32(43)37-29(33(44)35-27-14-11-24(12-15-27)31-38-40-41-39-31)17-20-1-5-22(6-2-20)26-10-9-23-13-16-30(42)36-28(23)18-26/h1-2,5-6,9-12,14-15,18,21,25,29H,3-4,7-8,13,16-17,19,34H2,(H,35,44)(H,36,42)(H,37,43)(H,38,39,40,41).

What are the key properties of 4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?

4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 592.70 g/mol, XLogP of 3.85, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123225133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).