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

C25H33ClN6O2 — CID 71291587

IUPACN-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCN)C1NNC(C)N21
InChIInChI=1S/C25H33ClN6O2/c1-16-30-31-25-21(15-23(33)28-13-5-3-4-12-27)29-24(17-6-8-18(26)9-7-17)20-14-19(34-2)10-11-22(20)32(16)25/h6-11,14,16,21,25,30-31H,3-5,12-13,15,27H2,1-2H3,(H,28,33)/t16?,21-,25?/m0/s1
InChIKeyIQDAKWKDMPPITC-MHVXWQKQSA-N
MW485.03 g/mol
LogP2.79
Rot. Bonds9

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

N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (PubChem CID 71291587) has the molecular formula C25H33ClN6O2 and a molecular weight of 485.03 g/mol. Its IUPAC name is N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.

Molecular Properties

Compound NameN-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
PubChem CID71291587
Molecular FormulaC25H33ClN6O2
Molecular Weight485.03 g/mol
Exact Mass484.24
IUPAC NameN-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCN)C1NNC(C)N21
InChIInChI=1S/C25H33ClN6O2/c1-16-30-31-25-21(15-23(33)28-13-5-3-4-12-27)29-24(17-6-8-18(26)9-7-17)20-14-19(34-2)10-11-22(20)32(16)25/h6-11,14,16,21,25,30-31H,3-5,12-13,15,27H2,1-2H3,(H,28,33)/t16?,21-,25?/m0/s1
InChIKeyIQDAKWKDMPPITC-MHVXWQKQSA-N
XLogP2.79
TPSA104.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidobutyl)-2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 78051359
N-[5-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentyl]-2,3-dihydroxybenzamide
CID 123521071
N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-4-[hydroxy(dimethyl)silyl]benzamide
CID 123616820
N-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-2,3-dihydroxybenzamide
CID 123581634
N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide
CID 90368468
N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-4-[[hydroxy(dimethyl)silyl]methoxy]benzamide
CID 90368650
[3-[3-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid
CID 78051326
N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide
CID 144547112
2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 90368557
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
(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

Frequently Asked Questions

What is the IUPAC name of N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
The IUPAC name of N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (CID 71291587) is N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.
What is the SMILES notation for N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
The canonical SMILES for N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCN)C1NNC(C)N21.
What is the InChIKey of N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
The InChIKey is IQDAKWKDMPPITC-MHVXWQKQSA-N. The full InChI is InChI=1S/C25H33ClN6O2/c1-16-30-31-25-21(15-23(33)28-13-5-3-4-12-27)29-24(17-6-8-18(26)9-7-17)20-14-19(34-2)10-11-22(20)32(16)25/h6-11,14,16,21,25,30-31H,3-5,12-13,15,27H2,1-2H3,(H,28,33)/t16?,21-,25?/m0/s1.
What are the key properties of N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide has a molecular weight of 485.03 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 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-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is sourced from PubChem (CID 71291587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).