N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide

C24H37N5O — CID 45205416

IUPACN-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide
SMILESCCC(=O)NC(c1nnc2n1CCN(Cc1ccc(CC(C)C)cc1)CC2)C(C)C
InChIInChI=1S/C24H37N5O/c1-6-22(30)25-23(18(4)5)24-27-26-21-11-12-28(13-14-29(21)24)16-20-9-7-19(8-10-20)15-17(2)3/h7-10,17-18,23H,6,11-16H2,1-5H3,(H,25,30)
InChIKeyKOZVLWJFDAFVRL-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.76
Rot. Bonds8

About N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide

N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide (PubChem CID 45205416) has the molecular formula C24H37N5O and a molecular weight of 411.59 g/mol. Its IUPAC name is N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide.

Molecular Properties

Compound NameN-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide
PubChem CID45205416
Molecular FormulaC24H37N5O
Molecular Weight411.59 g/mol
Exact Mass411.30
IUPAC NameN-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide
SMILESCCC(=O)NC(c1nnc2n1CCN(Cc1ccc(CC(C)C)cc1)CC2)C(C)C
InChIInChI=1S/C24H37N5O/c1-6-22(30)25-23(18(4)5)24-27-26-21-11-12-28(13-14-29(21)24)16-20-9-7-19(8-10-20)15-17(2)3/h7-10,17-18,23H,6,11-16H2,1-5H3,(H,25,30)
InChIKeyKOZVLWJFDAFVRL-UHFFFAOYSA-N
XLogP3.76
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide with MolForge

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Related Compounds

N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 45199624
N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide
CID 42423347
N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide
CID 42368522
N-[(1S)-1-[7-[(4-ethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 29086338
N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide
CID 42359186
N-[1-[7-[[4-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 126465436
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-[(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
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
N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide
CID 42364175
N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide
CID 45193850
N-[2-methyl-1-[7-[[3-(2-methylphenyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 45172695

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide?
The IUPAC name of N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide (CID 45205416) is N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide.
What is the SMILES notation for N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide?
The canonical SMILES for N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide is CCC(=O)NC(c1nnc2n1CCN(Cc1ccc(CC(C)C)cc1)CC2)C(C)C.
What is the InChIKey of N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide?
The InChIKey is KOZVLWJFDAFVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O/c1-6-22(30)25-23(18(4)5)24-27-26-21-11-12-28(13-14-29(21)24)16-20-9-7-19(8-10-20)15-17(2)3/h7-10,17-18,23H,6,11-16H2,1-5H3,(H,25,30).
What are the key properties of N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide?
N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide has a molecular weight of 411.59 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide is sourced from PubChem (CID 45205416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).