(E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one

C22H29N3O2 — CID 166400979

IUPAC(E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CC23CCCCC2(C1)CN(C(=O)/C=C/c1ccn(C)c1)C3
InChIInChI=1S/C22H29N3O2/c1-3-6-19(26)24-14-21-10-4-5-11-22(21,15-24)17-25(16-21)20(27)8-7-18-9-12-23(2)13-18/h3,6-9,12-13H,4-5,10-11,14-17H2,1-2H3/b6-3+,8-7+
InChIKeyHXZBKOZPXZAAIR-ZICOWINBSA-N
MW367.49 g/mol
LogP2.85
Rot. Bonds3

About (E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one

(E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one (PubChem CID 166400979) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one
PubChem CID166400979
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CC23CCCCC2(C1)CN(C(=O)/C=C/c1ccn(C)c1)C3
InChIInChI=1S/C22H29N3O2/c1-3-6-19(26)24-14-21-10-4-5-11-22(21,15-24)17-25(16-21)20(27)8-7-18-9-12-23(2)13-18/h3,6-9,12-13H,4-5,10-11,14-17H2,1-2H3/b6-3+,8-7+
InChIKeyHXZBKOZPXZAAIR-ZICOWINBSA-N
XLogP2.85
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one with MolForge

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Related Compounds

(E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
CID 166401051
(E)-1-[5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
CID 166401020
(E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
CID 166401025
(E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
CID 167847273
(E)-3-(4-ethylphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 115875148
(E)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)-3-phenylprop-2-en-1-one
CID 72880194
(E)-1-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]-3-phenylprop-2-en-1-one
CID 97128224
(E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
CID 129487289
3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one
CID 123463001
1-(azonan-1-yl)but-2-en-1-one
CID 174056806
ethane;(E)-1-morpholin-4-ylbut-2-en-1-one
CID 143019024
1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid
CID 115344073

Frequently Asked Questions

What is the IUPAC name of (E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one (CID 166400979) is (E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one is C/C=C/C(=O)N1CC23CCCCC2(C1)CN(C(=O)/C=C/c1ccn(C)c1)C3.
What is the InChIKey of (E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one?
The InChIKey is HXZBKOZPXZAAIR-ZICOWINBSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-3-6-19(26)24-14-21-10-4-5-11-22(21,15-24)17-25(16-21)20(27)8-7-18-9-12-23(2)13-18/h3,6-9,12-13H,4-5,10-11,14-17H2,1-2H3/b6-3+,8-7+.
What are the key properties of (E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one?
(E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one has a molecular weight of 367.49 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one is sourced from PubChem (CID 166400979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).