(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide

C19H26N2O — CID 157253048

IUPAC(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide
SMILESC=CC(N)=O.c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C16H21N.C3H5NO/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15;1-2-3(4)5/h1-2,5-6,14-15,17H,3-4,7-11H2;2H,1H2,(H2,4,5)/t14-,15+,16-;/m0./s1
InChIKeyAWOFPPRHBMYSEF-CLUYDPBTSA-N
MW298.43 g/mol
LogP2.69
Rot. Bonds1

About (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide

(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide (PubChem CID 157253048) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide.

Molecular Properties

Compound Name(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide
PubChem CID157253048
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide
SMILESC=CC(N)=O.c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C16H21N.C3H5NO/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15;1-2-3(4)5/h1-2,5-6,14-15,17H,3-4,7-11H2;2H,1H2,(H2,4,5)/t14-,15+,16-;/m0./s1
InChIKeyAWOFPPRHBMYSEF-CLUYDPBTSA-N
XLogP2.69
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
CID 141299651
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;pyridine
CID 174749562
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;2-(3,4-dichlorophenyl)acetamide
CID 162031949
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran
CID 69251527
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide
CID 159280136
(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine
CID 67127311
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71285765
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;formic acid
CID 68591639
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 54327511
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride
CID 68576670
4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbaldehyde
CID 75580501

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide?
The IUPAC name of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide (CID 157253048) is (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide.
What is the SMILES notation for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide?
The canonical SMILES for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide is C=CC(N)=O.c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13.
What is the InChIKey of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide?
The InChIKey is AWOFPPRHBMYSEF-CLUYDPBTSA-N. The full InChI is InChI=1S/C16H21N.C3H5NO/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15;1-2-3(4)5/h1-2,5-6,14-15,17H,3-4,7-11H2;2H,1H2,(H2,4,5)/t14-,15+,16-;/m0./s1.
What are the key properties of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide?
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide has a molecular weight of 298.43 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide is sourced from PubChem (CID 157253048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).