4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide

C36H43N5O4 — CID 158465432

About 4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide

4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide (PubChem CID 158465432) has the molecular formula C36H43N5O4 and a molecular weight of 609.77 g/mol. Its IUPAC name is 4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide
• PubChem CID: 158465432
• Molecular Formula: C36H43N5O4
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.33
• IUPAC Name: 4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide
• SMILES: Cc1cc(C(=O)NC(C)C)ccc1-c1ccc(CC(CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1
• InChI: InChI=1S/C36H43N5O4/c1-21(2)38-34(43)27-12-14-30(22(3)16-27)25-8-4-23(5-9-25)17-28(18-33(42)26-10-6-24(20-37)7-11-26)35(44)39-29-13-15-31-32(19-29)40-41-36(31)45/h4-5,8-9,12-16,19,21,24,26,28H,6-7,10-11,17-18,20,37H2,1-3H3,(H,38,43)(H,39,44)(H2,40,41,45)
• InChIKey: HFRRPKDRIJRUBO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 149.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide (CID 158465432) is 4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide is Cc1cc(C(=O)NC(C)C)ccc1-c1ccc(CC(CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1.

What is the InChIKey of 4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide?

The InChIKey is HFRRPKDRIJRUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O4/c1-21(2)38-34(43)27-12-14-30(22(3)16-27)25-8-4-23(5-9-25)17-28(18-33(42)26-10-6-24(20-37)7-11-26)35(44)39-29-13-15-31-32(19-29)40-41-36(31)45/h4-5,8-9,12-16,19,21,24,26,28H,6-7,10-11,17-18,20,37H2,1-3H3,(H,38,43)(H,39,44)(H2,40,41,45).

What are the key properties of 4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide?

4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide has a molecular weight of 609.77 g/mol, XLogP of 5.49, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 158465432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).