(E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C27H35N5O2 — CID 55555916

IUPAC(E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)CC1
InChIInChI=1S/C27H35N5O2/c33-25(13-12-21-8-3-1-4-9-21)30-18-14-22(15-19-30)27(34)31-16-7-10-23(20-31)26-29-28-24-11-5-2-6-17-32(24)26/h1,3-4,8-9,12-13,22-23H,2,5-7,10-11,14-20H2/b13-12+
InChIKeyNWMGZTUEARMGDX-OUKQBFOZSA-N
MW461.61 g/mol
LogP3.66
Rot. Bonds4

About (E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 55555916) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID55555916
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name(E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)CC1
InChIInChI=1S/C27H35N5O2/c33-25(13-12-21-8-3-1-4-9-21)30-18-14-22(15-19-30)27(34)31-16-7-10-23(20-31)26-29-28-24-11-5-2-6-17-32(24)26/h1,3-4,8-9,12-13,22-23H,2,5-7,10-11,14-20H2/b13-12+
InChIKeyNWMGZTUEARMGDX-OUKQBFOZSA-N
XLogP3.66
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
(E)-1-[4-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 43064167
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 42024911
2-phenoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870706
(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
2-methyl-2-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947527
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002988
2-(4-methylphenyl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870725
(2-fluorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 75870704
3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 75479750
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 55555916) is (E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)CC1.
What is the InChIKey of (E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NWMGZTUEARMGDX-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H35N5O2/c33-25(13-12-21-8-3-1-4-9-21)30-18-14-22(15-19-30)27(34)31-16-7-10-23(20-31)26-29-28-24-11-5-2-6-17-32(24)26/h1,3-4,8-9,12-13,22-23H,2,5-7,10-11,14-20H2/b13-12+.
What are the key properties of (E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 461.61 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55555916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).