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

About 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

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 (PubChem CID 89426610) has the molecular formula C32H41ClN6O5 and a molecular weight of 625.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	89426610
Molecular Formula	C32H41ClN6O5
Molecular Weight	625.17 g/mol
Exact Mass	624.28
IUPAC Name	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
SMILES	C=C(CCOCCN)CCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChI	InChI=1S/C32H41ClN6O5/c1-22(10-14-42-16-12-34)11-15-43-18-19-44-17-13-35-30(40)21-28-32-38-37-23(2)39(32)29-9-8-26(41-3)20-27(29)31(36-28)24-4-6-25(33)7-5-24/h4-9,20,28H,1,10-19,21,34H2,2-3H3,(H,35,40)/t28-/m0/s1
InChIKey	MEUKPRIBUQQAFM-NDEPHWFRSA-N
XLogP	3.98
TPSA	135.11 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	18
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.17
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(CCOCCN)CCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21.

What is the InChIKey of 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?

The InChIKey is MEUKPRIBUQQAFM-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H41ClN6O5/c1-22(10-14-42-16-12-34)11-15-43-18-19-44-17-13-35-30(40)21-28-32-38-37-23(2)39(32)29-9-8-26(41-3)20-27(29)31(36-28)24-4-6-25(33)7-5-24/h4-9,20,28H,1,10-19,21,34H2,2-3H3,(H,35,40)/t28-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 625.17 g/mol, XLogP of 3.98, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 89426610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).