1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone

C24H25ClN6O2 — CID 118110108

IUPAC1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(N)C1)c1nnc(C)n1-2
InChIInChI=1S/C24H25ClN6O2/c1-14-28-29-24-20(12-22(32)30-10-9-17(26)13-30)27-23(15-3-5-16(25)6-4-15)19-11-18(33-2)7-8-21(19)31(14)24/h3-8,11,17,20H,9-10,12-13,26H2,1-2H3/t17?,20-/m0/s1
InChIKeyKHMFYBOZKPLCOJ-OZBJMMHXSA-N
MW464.96 g/mol
LogP3.08
Rot. Bonds4

About 1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone

1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone (PubChem CID 118110108) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone
PubChem CID118110108
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Name1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(N)C1)c1nnc(C)n1-2
InChIInChI=1S/C24H25ClN6O2/c1-14-28-29-24-20(12-22(32)30-10-9-17(26)13-30)27-23(15-3-5-16(25)6-4-15)19-11-18(33-2)7-8-21(19)31(14)24/h3-8,11,17,20H,9-10,12-13,26H2,1-2H3/t17?,20-/m0/s1
InChIKeyKHMFYBOZKPLCOJ-OZBJMMHXSA-N
XLogP3.08
TPSA98.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone with MolForge

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone;formic acid
CID 52935701
[1-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]pyrrolidin-3-yl]methylcarbamic acid
CID 118110123
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 52936134
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
ethyl 2-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 166705056
tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate
CID 118121111
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]-N-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 71510691
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(oxan-4-yl)acetamide
CID 52935049
6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine
CID 71291458
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 156823799

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone (CID 118110108) is 1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(N)C1)c1nnc(C)n1-2.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone?
The InChIKey is KHMFYBOZKPLCOJ-OZBJMMHXSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-14-28-29-24-20(12-22(32)30-10-9-17(26)13-30)27-23(15-3-5-16(25)6-4-15)19-11-18(33-2)7-8-21(19)31(14)24/h3-8,11,17,20H,9-10,12-13,26H2,1-2H3/t17?,20-/m0/s1.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone?
1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone has a molecular weight of 464.96 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone is sourced from PubChem (CID 118110108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).