N-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide

C25H28N6O2 — CID 123711390

IUPACN-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
SMILESCOc1ccc2c(c1)C(c1ccc(C3CC3)cc1)=NC(CC(=O)NCCN)c1nnc(C)n1-2
InChIInChI=1S/C25H28N6O2/c1-15-29-30-25-21(14-23(32)27-12-11-26)28-24(18-7-5-17(6-8-18)16-3-4-16)20-13-19(33-2)9-10-22(20)31(15)25/h5-10,13,16,21H,3-4,11-12,14,26H2,1-2H3,(H,27,32)
InChIKeyNAZLYAWPTKEPSI-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.82
Rot. Bonds7

About N-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide

N-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (PubChem CID 123711390) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
PubChem CID123711390
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC NameN-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
SMILESCOc1ccc2c(c1)C(c1ccc(C3CC3)cc1)=NC(CC(=O)NCCN)c1nnc(C)n1-2
InChIInChI=1S/C25H28N6O2/c1-15-29-30-25-21(14-23(32)27-12-11-26)28-24(18-7-5-17(6-8-18)16-3-4-16)20-13-19(33-2)9-10-22(20)31(15)25/h5-10,13,16,21H,3-4,11-12,14,26H2,1-2H3,(H,27,32)
InChIKeyNAZLYAWPTKEPSI-UHFFFAOYSA-N
XLogP2.82
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 140651428
N-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 140651401
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[hydroxy(dimethyl)silyl]ethyl]acetamide
CID 90365196
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide
CID 90365255
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-methylpentyl)acetamide
CID 123176293
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2-phenylethyl)acetamide
CID 67193994
N-[2-[2-[5-(2-aminoethoxy)-3-methylidenepentoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 89426610
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(3,4-dihydroxy-4-methylpentyl)acetamide
CID 123496481
N-(azetidin-3-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 52935700
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 67193716
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291166
2-[(4S)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;ethane
CID 159626809

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
The IUPAC name of N-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (CID 123711390) is N-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
The canonical SMILES for N-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is COc1ccc2c(c1)C(c1ccc(C3CC3)cc1)=NC(CC(=O)NCCN)c1nnc(C)n1-2.
What is the InChIKey of N-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
The InChIKey is NAZLYAWPTKEPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15-29-30-25-21(14-23(32)27-12-11-26)28-24(18-7-5-17(6-8-18)16-3-4-16)20-13-19(33-2)9-10-22(20)31(15)25/h5-10,13,16,21H,3-4,11-12,14,26H2,1-2H3,(H,27,32).
What are the key properties of N-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
N-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide has a molecular weight of 444.54 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is sourced from PubChem (CID 123711390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).