N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide

C39H41N5O2 — CID 69405167

IUPACN-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)Nc1ccc(N2C(=O)N(Cc3ccccc3-c3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C39H41N5O2/c45-37(28-42-25-11-12-26-42)40-32-21-23-33(24-22-32)44-36-20-10-9-19-35(36)38(30-15-5-2-6-16-30)41-43(39(44)46)27-31-17-7-8-18-34(31)29-13-3-1-4-14-29/h1,3-4,7-10,13-14,17-24,30H,2,5-6,11-12,15-16,25-28H2,(H,40,45)
InChIKeyITYSYSQTSLYFLM-UHFFFAOYSA-N
MW611.79 g/mol
LogP8.45
Rot. Bonds8

About N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide

N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 69405167) has the molecular formula C39H41N5O2 and a molecular weight of 611.79 g/mol. Its IUPAC name is N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide
PubChem CID69405167
Molecular FormulaC39H41N5O2
Molecular Weight611.79 g/mol
Exact Mass611.33
IUPAC NameN-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)Nc1ccc(N2C(=O)N(Cc3ccccc3-c3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C39H41N5O2/c45-37(28-42-25-11-12-26-42)40-32-21-23-33(24-22-32)44-36-20-10-9-19-35(36)38(30-15-5-2-6-16-30)41-43(39(44)46)27-31-17-7-8-18-34(31)29-13-3-1-4-14-29/h1,3-4,7-10,13-14,17-24,30H,2,5-6,11-12,15-16,25-28H2,(H,40,45)
InChIKeyITYSYSQTSLYFLM-UHFFFAOYSA-N
XLogP8.45
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide
CID 69407842
3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one
CID 69405231
N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide
CID 143348335
2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide
CID 91419460
1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one
CID 69405833
3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
CID 58584392
3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
CID 16732916
N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide
CID 71206314
2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid
CID 58584397
3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid
CID 150821992
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 60510320
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-piperidin-1-ylacetamide
CID 25020981

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide (CID 69405167) is N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide is O=C(CN1CCCC1)Nc1ccc(N2C(=O)N(Cc3ccccc3-c3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is ITYSYSQTSLYFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O2/c45-37(28-42-25-11-12-26-42)40-32-21-23-33(24-22-32)44-36-20-10-9-19-35(36)38(30-15-5-2-6-16-30)41-43(39(44)46)27-31-17-7-8-18-34(31)29-13-3-1-4-14-29/h1,3-4,7-10,13-14,17-24,30H,2,5-6,11-12,15-16,25-28H2,(H,40,45).
What are the key properties of N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide?
N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 611.79 g/mol, XLogP of 8.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 69405167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).