N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide

C18H31N5O — CID 42274907

IUPACN-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
SMILESCC[C@@H](C)CN1CCc2nnc(CCNC(=O)C3CCC3)n2CC1
InChIInChI=1S/C18H31N5O/c1-3-14(2)13-22-10-8-17-21-20-16(23(17)12-11-22)7-9-19-18(24)15-5-4-6-15/h14-15H,3-13H2,1-2H3,(H,19,24)/t14-/m1/s1
InChIKeyWKXOCWSYTVSPAO-CQSZACIVSA-N
MW333.48 g/mol
LogP1.64
Rot. Bonds7

About N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide

N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide (PubChem CID 42274907) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
PubChem CID42274907
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC NameN-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
SMILESCC[C@@H](C)CN1CCc2nnc(CCNC(=O)C3CCC3)n2CC1
InChIInChI=1S/C18H31N5O/c1-3-14(2)13-22-10-8-17-21-20-16(23(17)12-11-22)7-9-19-18(24)15-5-4-6-15/h14-15H,3-13H2,1-2H3,(H,19,24)/t14-/m1/s1
InChIKeyWKXOCWSYTVSPAO-CQSZACIVSA-N
XLogP1.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide with MolForge

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Related Compounds

N-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45204882
N-[2-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
CID 26281014
N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 30852389
N-[2-[7-(1,3-benzodioxol-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 29087210
7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45176585
N-[2-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
CID 29213851
N-[2-[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide
CID 45224450
N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 42272650
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673909
2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide
CID 47137277
N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide
CID 126463197
N-[2-[7-[[4-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
CID 28955479

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide (CID 42274907) is N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide is CC[C@@H](C)CN1CCc2nnc(CCNC(=O)C3CCC3)n2CC1.
What is the InChIKey of N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The InChIKey is WKXOCWSYTVSPAO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H31N5O/c1-3-14(2)13-22-10-8-17-21-20-16(23(17)12-11-22)7-9-19-18(24)15-5-4-6-15/h14-15H,3-13H2,1-2H3,(H,19,24)/t14-/m1/s1.
What are the key properties of N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide has a molecular weight of 333.48 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 42274907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).