N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide

C22H37N5O — CID 164630318

IUPACN-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide
SMILESCC[C@H](NC(=O)N1CCCC2(CCCCCC2)C1)c1nnc2n1CCCCC2
InChIInChI=1S/C22H37N5O/c1-2-18(20-25-24-19-11-6-5-9-16-27(19)20)23-21(28)26-15-10-14-22(17-26)12-7-3-4-8-13-22/h18H,2-17H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyAMHOHEWRFBYLNV-SFHVURJKSA-N
MW387.57 g/mol
LogP4.60
Rot. Bonds3

About N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide

N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide (PubChem CID 164630318) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide
PubChem CID164630318
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC NameN-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide
SMILESCC[C@H](NC(=O)N1CCCC2(CCCCCC2)C1)c1nnc2n1CCCCC2
InChIInChI=1S/C22H37N5O/c1-2-18(20-25-24-19-11-6-5-9-16-27(19)20)23-21(28)26-15-10-14-22(17-26)12-7-3-4-8-13-22/h18H,2-17H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyAMHOHEWRFBYLNV-SFHVURJKSA-N
XLogP4.60
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide with MolForge

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Related Compounds

N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide
CID 71926052
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-8-azaspiro[4.5]decane-8-carboxamide
CID 84584407
4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide
CID 70708628
4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
CID 70745767
3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 164635783
N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
CID 45221959
N-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide
CID 71899902
N-cyclohexyl-4-(7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidine-1-carboxamide
CID 132332273
N-cyclohexyl-3-methylspiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-1'-carboxamide
CID 132335896
N-cyclopentyl-3-ethylspiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-1'-carboxamide
CID 132336067
N-cyclopentyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide
CID 45803670
1-[2-(3-methylpiperidin-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 45830192

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide?
The IUPAC name of N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide (CID 164630318) is N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide is CC[C@H](NC(=O)N1CCCC2(CCCCCC2)C1)c1nnc2n1CCCCC2.
What is the InChIKey of N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide?
The InChIKey is AMHOHEWRFBYLNV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H37N5O/c1-2-18(20-25-24-19-11-6-5-9-16-27(19)20)23-21(28)26-15-10-14-22(17-26)12-7-3-4-8-13-22/h18H,2-17H2,1H3,(H,23,28)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide?
N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide has a molecular weight of 387.57 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide is sourced from PubChem (CID 164630318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).