2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide

C20H22N4O2 — CID 163086005

IUPAC2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc1
InChIInChI=1S/C20H22N4O2/c1-13(2)20(26)22-16-6-7-18(21-9-16)23-10-14-8-15(12-23)17-4-3-5-19(25)24(17)11-14/h3-7,9,14-15H,1,8,10-12H2,2H3,(H,22,26)/t14-,15-/m0/s1
InChIKeyHANVSQFUKNDXRD-GJZGRUSLSA-N
MW350.42 g/mol
LogP2.38
Rot. Bonds3

About 2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide

2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide (PubChem CID 163086005) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide
PubChem CID163086005
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc1
InChIInChI=1S/C20H22N4O2/c1-13(2)20(26)22-16-6-7-18(21-9-16)23-10-14-8-15(12-23)17-4-3-5-19(25)24(17)11-14/h3-7,9,14-15H,1,8,10-12H2,2H3,(H,22,26)/t14-,15-/m0/s1
InChIKeyHANVSQFUKNDXRD-GJZGRUSLSA-N
XLogP2.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]butanamide
CID 99981907
N-[6-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-pyridinyl]-3-phenylpropanamide
CID 75950222
3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride
CID 52994432
N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 71753396
3-(2,4-dimethoxyphenyl)-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide
CID 162980174
(1R,9R)-11-(2-methylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50898091
(1S,9R)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 1347102
(1R,9S)-N-(4-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 133269059
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131905629
(1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98197711
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide (CID 163086005) is 2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide is C=C(C)C(=O)Nc1ccc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc1.
What is the InChIKey of 2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide?
The InChIKey is HANVSQFUKNDXRD-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-13(2)20(26)22-16-6-7-18(21-9-16)23-10-14-8-15(12-23)17-4-3-5-19(25)24(17)11-14/h3-7,9,14-15H,1,8,10-12H2,2H3,(H,22,26)/t14-,15-/m0/s1.
What are the key properties of 2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide?
2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 163086005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).