N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide

C32H33ClN6O5 — CID 71291684

IUPACN-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCCCNC(=O)c3ccc(O)c(O)c3)ccc2-n2c(C)nnc21
InChIInChI=1S/C32H33ClN6O5/c1-3-34-29(42)18-25-31-38-37-19(2)39(31)26-12-11-23(17-24(26)30(36-25)20-6-9-22(33)10-7-20)44-15-5-4-14-35-32(43)21-8-13-27(40)28(41)16-21/h6-13,16-17,25,40-41H,3-5,14-15,18H2,1-2H3,(H,34,42)(H,35,43)/t25-/m0/s1
InChIKeyJEDVWJSDLKMDNZ-VWLOTQADSA-N
MW617.11 g/mol
LogP4.65
Rot. Bonds11

About N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide

N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide (PubChem CID 71291684) has the molecular formula C32H33ClN6O5 and a molecular weight of 617.11 g/mol. Its IUPAC name is N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide
PubChem CID71291684
Molecular FormulaC32H33ClN6O5
Molecular Weight617.11 g/mol
Exact Mass616.22
IUPAC NameN-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCCCNC(=O)c3ccc(O)c(O)c3)ccc2-n2c(C)nnc21
InChIInChI=1S/C32H33ClN6O5/c1-3-34-29(42)18-25-31-38-37-19(2)39(31)26-12-11-23(17-24(26)30(36-25)20-6-9-22(33)10-7-20)44-15-5-4-14-35-32(43)21-8-13-27(40)28(41)16-21/h6-13,16-17,25,40-41H,3-5,14-15,18H2,1-2H3,(H,34,42)(H,35,43)/t25-/m0/s1
InChIKeyJEDVWJSDLKMDNZ-VWLOTQADSA-N
XLogP4.65
TPSA150.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.11
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-2,3-dihydroxybenzamide
CID 71291669
[3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid
CID 71291602
N-[3-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]-3-(2-hydroxypropan-2-yl)benzamide
CID 123314227
N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide
CID 123502709
ethyl 4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butanoate
CID 71291631
ethyl 4-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butanoate
CID 78051427
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(4-oxo-4-phenylbutoxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 160679072
[3-[2-[2-[2-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid
CID 144853340
2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 90355677
3-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-N-(2,3-dihydroxyphenyl)propanamide
CID 90365272
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 71291079
2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 123417565

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide (CID 71291684) is N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCCCNC(=O)c3ccc(O)c(O)c3)ccc2-n2c(C)nnc21.
What is the InChIKey of N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide?
The InChIKey is JEDVWJSDLKMDNZ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H33ClN6O5/c1-3-34-29(42)18-25-31-38-37-19(2)39(31)26-12-11-23(17-24(26)30(36-25)20-6-9-22(33)10-7-20)44-15-5-4-14-35-32(43)21-8-13-27(40)28(41)16-21/h6-13,16-17,25,40-41H,3-5,14-15,18H2,1-2H3,(H,34,42)(H,35,43)/t25-/m0/s1.
What are the key properties of N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide?
N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide has a molecular weight of 617.11 g/mol, XLogP of 4.65, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 71291684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).