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

C34H37ClN6O4 — CID 123314227

IUPACN-[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
SMILESCCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OCCCNC(=O)c3cccc(C(C)(C)O)c3)ccc2-n2c(C)nnc21
InChIInChI=1S/C34H37ClN6O4/c1-5-36-30(42)20-28-32-40-39-21(2)41(32)29-15-14-26(19-27(29)31(38-28)22-10-12-25(35)13-11-22)45-17-7-16-37-33(43)23-8-6-9-24(18-23)34(3,4)44/h6,8-15,18-19,28,44H,5,7,16-17,20H2,1-4H3,(H,36,42)(H,37,43)
InChIKeyVZVUSRFXGXRBBJ-UHFFFAOYSA-N
MW629.16 g/mol
LogP5.07
Rot. Bonds11

About 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

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 (PubChem CID 123314227) has the molecular formula C34H37ClN6O4 and a molecular weight of 629.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123314227
Molecular FormulaC34H37ClN6O4
Molecular Weight629.16 g/mol
Exact Mass628.26
IUPAC NameN-[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
SMILESCCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OCCCNC(=O)c3cccc(C(C)(C)O)c3)ccc2-n2c(C)nnc21
InChIInChI=1S/C34H37ClN6O4/c1-5-36-30(42)20-28-32-40-39-21(2)41(32)29-15-14-26(19-27(29)31(38-28)22-10-12-25(35)13-11-22)45-17-7-16-37-33(43)23-8-6-9-24(18-23)34(3,4)44/h6,8-15,18-19,28,44H,5,7,16-17,20H2,1-4H3,(H,36,42)(H,37,43)
InChIKeyVZVUSRFXGXRBBJ-UHFFFAOYSA-N
XLogP5.07
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.16
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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-[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
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-[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-[(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
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-[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
tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate
CID 170210515
N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide
CID 123193642
N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide
CID 170226333

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OCCCNC(=O)c3cccc(C(C)(C)O)c3)ccc2-n2c(C)nnc21.
What is the InChIKey of 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?
The InChIKey is VZVUSRFXGXRBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN6O4/c1-5-36-30(42)20-28-32-40-39-21(2)41(32)29-15-14-26(19-27(29)31(38-28)22-10-12-25(35)13-11-22)45-17-7-16-37-33(43)23-8-6-9-24(18-23)34(3,4)44/h6,8-15,18-19,28,44H,5,7,16-17,20H2,1-4H3,(H,36,42)(H,37,43).
What are the key properties of 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?
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 has a molecular weight of 629.16 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123314227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).