4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide

C33H36N6O4 — CID 69404526

IUPAC4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide
SMILESCc1ccc2c(c1)N(c1ccc([N+](=O)[O-])cc1)C(=O)N(C1CCN(C(=O)Nc3ccccc3)CC1)N=C2C1CCCCC1
InChIInChI=1S/C33H36N6O4/c1-23-12-17-29-30(22-23)37(26-13-15-28(16-14-26)39(42)43)33(41)38(35-31(29)24-8-4-2-5-9-24)27-18-20-36(21-19-27)32(40)34-25-10-6-3-7-11-25/h3,6-7,10-17,22,24,27H,2,4-5,8-9,18-21H2,1H3,(H,34,40)
InChIKeyLLNDYPOBPOWACR-UHFFFAOYSA-N
MW580.69 g/mol
LogP7.46
Rot. Bonds5

About 4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide

4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide (PubChem CID 69404526) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is 4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide
PubChem CID69404526
Molecular FormulaC33H36N6O4
Molecular Weight580.69 g/mol
Exact Mass580.28
IUPAC Name4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide
SMILESCc1ccc2c(c1)N(c1ccc([N+](=O)[O-])cc1)C(=O)N(C1CCN(C(=O)Nc3ccccc3)CC1)N=C2C1CCCCC1
InChIInChI=1S/C33H36N6O4/c1-23-12-17-29-30(22-23)37(26-13-15-28(16-14-26)39(42)43)33(41)38(35-31(29)24-8-4-2-5-9-24)27-18-20-36(21-19-27)32(40)34-25-10-6-3-7-11-25/h3,6-7,10-17,22,24,27H,2,4-5,8-9,18-21H2,1H3,(H,34,40)
InChIKeyLLNDYPOBPOWACR-UHFFFAOYSA-N
XLogP7.46
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide (CID 69404526) is 4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide is Cc1ccc2c(c1)N(c1ccc([N+](=O)[O-])cc1)C(=O)N(C1CCN(C(=O)Nc3ccccc3)CC1)N=C2C1CCCCC1.
What is the InChIKey of 4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is LLNDYPOBPOWACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-23-12-17-29-30(22-23)37(26-13-15-28(16-14-26)39(42)43)33(41)38(35-31(29)24-8-4-2-5-9-24)27-18-20-36(21-19-27)32(40)34-25-10-6-3-7-11-25/h3,6-7,10-17,22,24,27H,2,4-5,8-9,18-21H2,1H3,(H,34,40).
What are the key properties of 4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide?
4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 580.69 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 69404526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).