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

C21H26N4O2 — CID 99981907

IUPAC3-methyl-N-[6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)nc1
InChIInChI=1S/C21H26N4O2/c1-14(2)8-20(26)23-17-6-7-19(22-10-17)24-11-15-9-16(13-24)18-4-3-5-21(27)25(18)12-15/h3-7,10,14-16H,8-9,11-13H2,1-2H3,(H,23,26)/t15-,16+/m0/s1
InChIKeyFIFAKSCFERHIKM-JKSUJKDBSA-N
MW366.47 g/mol
LogP2.85
Rot. Bonds4

About 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

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 (PubChem CID 99981907) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-methyl-N-[6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]butanamide
PubChem CID99981907
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name3-methyl-N-[6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)nc1
InChIInChI=1S/C21H26N4O2/c1-14(2)8-20(26)23-17-6-7-19(22-10-17)24-11-15-9-16(13-24)18-4-3-5-21(27)25(18)12-15/h3-7,10,14-16H,8-9,11-13H2,1-2H3,(H,23,26)/t15-,16+/m0/s1
InChIKeyFIFAKSCFERHIKM-JKSUJKDBSA-N
XLogP2.85
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[6-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-pyridinyl]-3-phenylpropanamide
CID 75950222
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
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
4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide
CID 40855953
N-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-methylbutanamide
CID 42849978
N-[(2R)-4-methyl-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]acetamide
CID 98135176
N-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-3-methylbutanamide
CID 113013734
[2-oxo-2-(quinolin-3-ylamino)ethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23102082
N-(5-bromo-2-pyridinyl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
CID 98083498
(1S,9R)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 1347102

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(=O)Nc1ccc(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)nc1.
What is the InChIKey of 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?
The InChIKey is FIFAKSCFERHIKM-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-14(2)8-20(26)23-17-6-7-19(22-10-17)24-11-15-9-16(13-24)18-4-3-5-21(27)25(18)12-15/h3-7,10,14-16H,8-9,11-13H2,1-2H3,(H,23,26)/t15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 366.47 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99981907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).