N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide

C24H36N6O4 — CID 26354738

IUPACN-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide
SMILESCOc1ccc(OC)c(C(=O)N2CCc3nnc([C@H](CC(C)C)NC(=O)CN(C)C)n3CC2)c1
InChIInChI=1S/C24H36N6O4/c1-16(2)13-19(25-22(31)15-28(3)4)23-27-26-21-9-10-29(11-12-30(21)23)24(32)18-14-17(33-5)7-8-20(18)34-6/h7-8,14,16,19H,9-13,15H2,1-6H3,(H,25,31)/t19-/m0/s1
InChIKeyPNFYBXSTMYDPNT-IBGZPJMESA-N
MW472.59 g/mol
LogP1.76
Rot. Bonds9

About N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide

N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide (PubChem CID 26354738) has the molecular formula C24H36N6O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide
PubChem CID26354738
Molecular FormulaC24H36N6O4
Molecular Weight472.59 g/mol
Exact Mass472.28
IUPAC NameN-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide
SMILESCOc1ccc(OC)c(C(=O)N2CCc3nnc([C@H](CC(C)C)NC(=O)CN(C)C)n3CC2)c1
InChIInChI=1S/C24H36N6O4/c1-16(2)13-19(25-22(31)15-28(3)4)23-27-26-21-9-10-29(11-12-30(21)23)24(32)18-14-17(33-5)7-8-20(18)34-6/h7-8,14,16,19H,9-13,15H2,1-6H3,(H,25,31)/t19-/m0/s1
InChIKeyPNFYBXSTMYDPNT-IBGZPJMESA-N
XLogP1.76
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide with MolForge

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Related Compounds

2-(dimethylamino)-N-[(1R)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 26279227
2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 42405582
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
N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
CID 45218418
N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
CID 42190045
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-[3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
CID 45197261
cyclopentyl-[4-(2,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807480
N-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-3-methylbutanamide
CID 108549536
ethyl 4-[3-[(1R)-1-acetamido-3-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate
CID 26339055
(2,5-dimethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262175
1-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanone
CID 13302045

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide (CID 26354738) is N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide is COc1ccc(OC)c(C(=O)N2CCc3nnc([C@H](CC(C)C)NC(=O)CN(C)C)n3CC2)c1.
What is the InChIKey of N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide?
The InChIKey is PNFYBXSTMYDPNT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H36N6O4/c1-16(2)13-19(25-22(31)15-28(3)4)23-27-26-21-9-10-29(11-12-30(21)23)24(32)18-14-17(33-5)7-8-20(18)34-6/h7-8,14,16,19H,9-13,15H2,1-6H3,(H,25,31)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide?
N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide has a molecular weight of 472.59 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 26354738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).