2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone

C21H29N7O — CID 134086412

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(C1CCC2NNNC2C1)N1CCC(c2nccn2Cc2ccccn2)CC1
InChIInChI=1S/C21H29N7O/c29-21(16-4-5-18-19(13-16)25-26-24-18)27-10-6-15(7-11-27)20-23-9-12-28(20)14-17-3-1-2-8-22-17/h1-3,8-9,12,15-16,18-19,24-26H,4-7,10-11,13-14H2
InChIKeyMEWKYAYFCANABP-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.18
Rot. Bonds4

About 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 134086412) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
PubChem CID134086412
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(C1CCC2NNNC2C1)N1CCC(c2nccn2Cc2ccccn2)CC1
InChIInChI=1S/C21H29N7O/c29-21(16-4-5-18-19(13-16)25-26-24-18)27-10-6-15(7-11-27)20-23-9-12-28(20)14-17-3-1-2-8-22-17/h1-3,8-9,12,15-16,18-19,24-26H,4-7,10-11,13-14H2
InChIKeyMEWKYAYFCANABP-UHFFFAOYSA-N
XLogP1.18
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[(3R)-1-methylpiperidin-3-yl]-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97122863
1-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 72911781
2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 78081491
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3860958
(1-cyclopropylpyrrol-2-yl)-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72841949
1-(1-methylpyrrol-2-yl)-2-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethane-1,2-dione
CID 72888914
(2R)-2-morpholin-4-yl-1-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
CID 97276264
5-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile
CID 72937420
1-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 72865254
(3-methyl-1,2-oxazol-5-yl)-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72863746
[(1S,3R)-3-aminocyclopentyl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72876467
2-(2,4-dichlorophenoxy)-1-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 3867445

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone (CID 134086412) is 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone is O=C(C1CCC2NNNC2C1)N1CCC(c2nccn2Cc2ccccn2)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is MEWKYAYFCANABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c29-21(16-4-5-18-19(13-16)25-26-24-18)27-10-6-15(7-11-27)20-23-9-12-28(20)14-17-3-1-2-8-22-17/h1-3,8-9,12,15-16,18-19,24-26H,4-7,10-11,13-14H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 395.51 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 134086412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).