3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide

C37H45N9O3 — CID 123937500

About 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide

3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide (PubChem CID 123937500) has the molecular formula C37H45N9O3 and a molecular weight of 663.83 g/mol. Its IUPAC name is 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide.

Molecular Properties

• Compound Name: 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide
• PubChem CID: 123937500
• Molecular Formula: C37H45N9O3
• Molecular Weight: 663.83 g/mol
• Exact Mass: 663.36
• IUPAC Name: 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide
• SMILES: Cc1cc(C(=O)NC2CCNCC2)cc(-c2ccc(CC(NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c1
• InChI: InChI=1S/C37H45N9O3/c1-23-18-29(21-30(19-23)36(48)40-32-14-16-39-17-15-32)26-6-2-24(3-7-26)20-33(42-35(47)28-8-4-25(22-38)5-9-28)37(49)41-31-12-10-27(11-13-31)34-43-45-46-44-34/h2-3,6-7,10-13,18-19,21,25,28,32-33,39H,4-5,8-9,14-17,20,22,38H2,1H3,(H,40,48)(H,41,49)(H,42,47)(H,43,44,45,46)
• InChIKey: PZHLRYIKOWCWQX-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 179.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.83
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide?

The IUPAC name of 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide (CID 123937500) is 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide.

What is the SMILES notation for 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide?

The canonical SMILES for 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide is Cc1cc(C(=O)NC2CCNCC2)cc(-c2ccc(CC(NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c1.

What is the InChIKey of 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide?

The InChIKey is PZHLRYIKOWCWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N9O3/c1-23-18-29(21-30(19-23)36(48)40-32-14-16-39-17-15-32)26-6-2-24(3-7-26)20-33(42-35(47)28-8-4-25(22-38)5-9-28)37(49)41-31-12-10-27(11-13-31)34-43-45-46-44-34/h2-3,6-7,10-13,18-19,21,25,28,32-33,39H,4-5,8-9,14-17,20,22,38H2,1H3,(H,40,48)(H,41,49)(H,42,47)(H,43,44,45,46).

What are the key properties of 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide?

3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide has a molecular weight of 663.83 g/mol, XLogP of 3.76, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 123937500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).