10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C29H34N6O3S — CID 155170549

IUPAC10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESC=N/C(=C(CO)\C(=C/C)c1cc(Nc2cc(C)sn2)c(=O)n(C)c1)N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C29H34N6O3S/c1-7-20(19-11-22(27(37)33(6)15-19)31-25-10-17(2)39-32-25)21(16-36)26(30-5)35-9-8-34-23(28(35)38)12-18-13-29(3,4)14-24(18)34/h7,10-12,15,36H,5,8-9,13-14,16H2,1-4,6H3,(H,31,32)/b20-7-,26-21+
InChIKeyUDFNDNHYVPCRTM-CQYYXMTQSA-N
MW546.70 g/mol
LogP4.28
Rot. Bonds7

About 10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 155170549) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is 10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID155170549
Molecular FormulaC29H34N6O3S
Molecular Weight546.70 g/mol
Exact Mass546.24
IUPAC Name10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESC=N/C(=C(CO)\C(=C/C)c1cc(Nc2cc(C)sn2)c(=O)n(C)c1)N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C29H34N6O3S/c1-7-20(19-11-22(27(37)33(6)15-19)31-25-10-17(2)39-32-25)21(16-36)26(30-5)35-9-8-34-23(28(35)38)12-18-13-29(3,4)14-24(18)34/h7,10-12,15,36H,5,8-9,13-14,16H2,1-4,6H3,(H,31,32)/b20-7-,26-21+
InChIKeyUDFNDNHYVPCRTM-CQYYXMTQSA-N
XLogP4.28
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 139381287
10-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71558088
10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 58043912
10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(trifluoromethyl)pyridazin-3-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71556960
10-[4-[5-[(1,3-dimethylpyrazolo[3,4-c]pyridin-5-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71557111
[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 86684403
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-methyliodanuidylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 164540220
N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]prop-2-enamide;ethane
CID 144855219
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 130393431
10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 138649388
[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 86684507
[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 86684580

Frequently Asked Questions

What is the IUPAC name of 10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 155170549) is 10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.
What is the SMILES notation for 10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is C=N/C(=C(CO)\C(=C/C)c1cc(Nc2cc(C)sn2)c(=O)n(C)c1)N1CCn2c(cc3c2CC(C)(C)C3)C1=O.
What is the InChIKey of 10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is UDFNDNHYVPCRTM-CQYYXMTQSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-7-20(19-11-22(27(37)33(6)15-19)31-25-10-17(2)39-32-25)21(16-36)26(30-5)35-9-8-34-23(28(35)38)12-18-13-29(3,4)14-24(18)34/h7,10-12,15,36H,5,8-9,13-14,16H2,1-4,6H3,(H,31,32)/b20-7-,26-21+.
What are the key properties of 10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 546.70 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1Z,3Z)-2-(hydroxymethyl)-1-(methylideneamino)-3-[1-methyl-5-[(5-methyl-1,2-thiazol-3-yl)amino]-6-oxo-3-pyridinyl]penta-1,3-dienyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 155170549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).