2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide

C31H36N6O3 — CID 90956048

IUPAC2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide
SMILESCC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3ncc[nH]3)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C31H36N6O3/c1-31(2,3)26(38)19-36-25-15-8-7-14-24(25)28(21-10-5-4-6-11-21)35-37(30(36)40)20-27(39)34-23-13-9-12-22(18-23)29-32-16-17-33-29/h7-9,12-18,21H,4-6,10-11,19-20H2,1-3H3,(H,32,33)(H,34,39)
InChIKeyPTNQZOLLKSMOHD-UHFFFAOYSA-N
MW540.67 g/mol
LogP5.86
Rot. Bonds7

About 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide

2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide (PubChem CID 90956048) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide
PubChem CID90956048
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide
SMILESCC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3ncc[nH]3)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C31H36N6O3/c1-31(2,3)26(38)19-36-25-15-8-7-14-24(25)28(21-10-5-4-6-11-21)35-37(30(36)40)20-27(39)34-23-13-9-12-22(18-23)29-32-16-17-33-29/h7-9,12-18,21H,4-6,10-11,19-20H2,1-3H3,(H,32,33)(H,34,39)
InChIKeyPTNQZOLLKSMOHD-UHFFFAOYSA-N
XLogP5.86
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide (CID 90956048) is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide is CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3ncc[nH]3)c2)N=C(C2CCCCC2)c2ccccc21.
What is the InChIKey of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide?
The InChIKey is PTNQZOLLKSMOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-31(2,3)26(38)19-36-25-15-8-7-14-24(25)28(21-10-5-4-6-11-21)35-37(30(36)40)20-27(39)34-23-13-9-12-22(18-23)29-32-16-17-33-29/h7-9,12-18,21H,4-6,10-11,19-20H2,1-3H3,(H,32,33)(H,34,39).
What are the key properties of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide?
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide has a molecular weight of 540.67 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 90956048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).