N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide

C26H33N5O — CID 26275850

IUPACN-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
SMILESCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2
InChIInChI=1S/C26H33N5O/c1-19(2)17-24(27-20(3)32)26-29-28-25-13-14-30(15-16-31(25)26)18-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12,19,24H,13-18H2,1-3H3,(H,27,32)/t24-/m1/s1
InChIKeyWYVHNOKIWDNRCP-XMMPIXPASA-N
MW431.58 g/mol
LogP4.23
Rot. Bonds7

About N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide

N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide (PubChem CID 26275850) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
PubChem CID26275850
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC NameN-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
SMILESCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2
InChIInChI=1S/C26H33N5O/c1-19(2)17-24(27-20(3)32)26-29-28-25-13-14-30(15-16-31(25)26)18-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12,19,24H,13-18H2,1-3H3,(H,27,32)/t24-/m1/s1
InChIKeyWYVHNOKIWDNRCP-XMMPIXPASA-N
XLogP4.23
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide with MolForge

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Related Compounds

N-[1-[7-[[4-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
CID 45217843
N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 42163878
3-phenyl-N-[1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45178339
N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
CID 45222291
N-[1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
CID 45212380
2,5-difluoro-N-[1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 45166124
N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
CID 45178975
N-[3-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 45191793
N-[(1S)-1-[7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
CID 26349475
N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
CID 42190563
N-[1-[7-[[4-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
CID 45222076
N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 26353213

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The IUPAC name of N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide (CID 26275850) is N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide.
What is the SMILES notation for N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The canonical SMILES for N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide is CC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2.
What is the InChIKey of N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The InChIKey is WYVHNOKIWDNRCP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33N5O/c1-19(2)17-24(27-20(3)32)26-29-28-25-13-14-30(15-16-31(25)26)18-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12,19,24H,13-18H2,1-3H3,(H,27,32)/t24-/m1/s1.
What are the key properties of N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide has a molecular weight of 431.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide is sourced from PubChem (CID 26275850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).