[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

C27H33N5O3 — CID 55576530

IUPAC[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)ccc1OCc1ccncc1
InChIInChI=1S/C27H33N5O3/c1-2-34-24-17-21(9-10-23(24)35-19-20-11-13-28-14-12-20)27(33)31-15-6-7-22(18-31)26-30-29-25-8-4-3-5-16-32(25)26/h9-14,17,22H,2-8,15-16,18-19H2,1H3
InChIKeyAIBAHNFCUDTIJK-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.40
Rot. Bonds7

About [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (PubChem CID 55576530) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
PubChem CID55576530
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)ccc1OCc1ccncc1
InChIInChI=1S/C27H33N5O3/c1-2-34-24-17-21(9-10-23(24)35-19-20-11-13-28-14-12-20)27(33)31-15-6-7-22(18-31)26-30-29-25-8-4-3-5-16-32(25)26/h9-14,17,22H,2-8,15-16,18-19H2,1H3
InChIKeyAIBAHNFCUDTIJK-UHFFFAOYSA-N
XLogP4.40
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55518871
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone
CID 124592250
1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55815547
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 31403281
(2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 125148741
(4-phenylphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 16613326
[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134003158
(3,5-dichlorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002979
[4-(oxolan-2-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55556391
2-[4-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55575041

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (CID 55576530) is [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is CCOc1cc(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)ccc1OCc1ccncc1.
What is the InChIKey of [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The InChIKey is AIBAHNFCUDTIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-2-34-24-17-21(9-10-23(24)35-19-20-11-13-28-14-12-20)27(33)31-15-6-7-22(18-31)26-30-29-25-8-4-3-5-16-32(25)26/h9-14,17,22H,2-8,15-16,18-19H2,1H3.
What are the key properties of [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone has a molecular weight of 475.59 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 55576530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).