N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide

C26H29ClN6O2 — CID 162526538

IUPACN-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide
SMILESC=C(C(=O)NCCCCCN)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIInChI=1S/C26H29ClN6O2/c1-16(26(34)29-14-6-4-5-13-28)23-25-32-31-17(2)33(25)22-12-11-20(35-3)15-21(22)24(30-23)18-7-9-19(27)10-8-18/h7-12,15,23H,1,4-6,13-14,28H2,2-3H3,(H,29,34)/t23-/m0/s1
InChIKeyDTIQIWKTNHMIBW-QHCPKHFHSA-N
MW493.01 g/mol
LogP3.93
Rot. Bonds9

About N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide

N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide (PubChem CID 162526538) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide
PubChem CID162526538
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC NameN-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide
SMILESC=C(C(=O)NCCCCCN)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIInChI=1S/C26H29ClN6O2/c1-16(26(34)29-14-6-4-5-13-28)23-25-32-31-17(2)33(25)22-12-11-20(35-3)15-21(22)24(30-23)18-7-9-19(27)10-8-18/h7-12,15,23H,1,4-6,13-14,28H2,2-3H3,(H,29,34)/t23-/m0/s1
InChIKeyDTIQIWKTNHMIBW-QHCPKHFHSA-N
XLogP3.93
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide with MolForge

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Related Compounds

tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 162526526
(2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide
CID 162526539
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-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291166
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
6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine
CID 71291458
methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 86277842
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
methyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
CID 67192508
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
N-[5-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentyl]-2,3-dihydroxybenzamide
CID 78051344

Frequently Asked Questions

What is the IUPAC name of N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide?
The IUPAC name of N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide (CID 162526538) is N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide.
What is the SMILES notation for N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide?
The canonical SMILES for N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide is C=C(C(=O)NCCCCCN)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21.
What is the InChIKey of N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide?
The InChIKey is DTIQIWKTNHMIBW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-16(26(34)29-14-6-4-5-13-28)23-25-32-31-17(2)33(25)22-12-11-20(35-3)15-21(22)24(30-23)18-7-9-19(27)10-8-18/h7-12,15,23H,1,4-6,13-14,28H2,2-3H3,(H,29,34)/t23-/m0/s1.
What are the key properties of N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide?
N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide has a molecular weight of 493.01 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide is sourced from PubChem (CID 162526538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).