N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide

C18H21N7O — CID 154758829

IUPACN-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide
SMILESN#Cc1ncn(CCNC(=O)N2CCCN3c4ccccc4CC3C2)n1
InChIInChI=1S/C18H21N7O/c19-11-17-21-13-24(22-17)9-6-20-18(26)23-7-3-8-25-15(12-23)10-14-4-1-2-5-16(14)25/h1-2,4-5,13,15H,3,6-10,12H2,(H,20,26)
InChIKeyLQLSZTHXDRRTIJ-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.00
Rot. Bonds3

About N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide

N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide (PubChem CID 154758829) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide
PubChem CID154758829
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC NameN-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide
SMILESN#Cc1ncn(CCNC(=O)N2CCCN3c4ccccc4CC3C2)n1
InChIInChI=1S/C18H21N7O/c19-11-17-21-13-24(22-17)9-6-20-18(26)23-7-3-8-25-15(12-23)10-14-4-1-2-5-16(14)25/h1-2,4-5,13,15H,3,6-10,12H2,(H,20,26)
InChIKeyLQLSZTHXDRRTIJ-UHFFFAOYSA-N
XLogP1.00
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide with MolForge

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Related Compounds

N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 155947049
6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile
CID 129347841
1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 167785364
3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 67001787
2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole
CID 11744913
2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane
CID 177199254
(6R)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide
CID 138053497
3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671152
1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone
CID 136543800
3-benzyl-N-(2-methylpropyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671057
1-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110741626
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CID 170442480

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide?
The IUPAC name of N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide (CID 154758829) is N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide.
What is the SMILES notation for N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide?
The canonical SMILES for N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide is N#Cc1ncn(CCNC(=O)N2CCCN3c4ccccc4CC3C2)n1.
What is the InChIKey of N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide?
The InChIKey is LQLSZTHXDRRTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c19-11-17-21-13-24(22-17)9-6-20-18(26)23-7-3-8-25-15(12-23)10-14-4-1-2-5-16(14)25/h1-2,4-5,13,15H,3,6-10,12H2,(H,20,26).
What are the key properties of N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide?
N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide is sourced from PubChem (CID 154758829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).