6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H30N6O4S — CID 146639164

IUPAC6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N[C@@H]1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(O)N4c2cnc(Oc3ccccc3)cc2C)C1
InChIInChI=1S/C30H30N6O4S/c1-3-23(37)33-18-8-7-9-19(15-18)34-28(38)27-26-25-21(12-13-31-29(25)41-27)36(30(39)35-26)22-16-32-24(14-17(22)2)40-20-10-5-4-6-11-20/h3-6,10-14,16,18-19,30,35,39H,1,7-9,15H2,2H3,(H,33,37)(H,34,38)/t18-,19-,30?/m1/s1
InChIKeyRYCNHWDKAILLKZ-KRIWMHHLSA-N
MW570.68 g/mol
LogP4.97
Rot. Bonds7

About 6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 146639164) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is 6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID146639164
Molecular FormulaC30H30N6O4S
Molecular Weight570.68 g/mol
Exact Mass570.20
IUPAC Name6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N[C@@H]1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(O)N4c2cnc(Oc3ccccc3)cc2C)C1
InChIInChI=1S/C30H30N6O4S/c1-3-23(37)33-18-8-7-9-19(15-18)34-28(38)27-26-25-21(12-13-31-29(25)41-27)36(30(39)35-26)22-16-32-24(14-17(22)2)40-20-10-5-4-6-11-20/h3-6,10-14,16,18-19,30,35,39H,1,7-9,15H2,2H3,(H,33,37)(H,34,38)/t18-,19-,30?/m1/s1
InChIKeyRYCNHWDKAILLKZ-KRIWMHHLSA-N
XLogP4.97
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234339
7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233705
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234146
6-oxo-7-(5-phenoxy-2-pyridinyl)-N-[(1R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233649
6-oxo-7-(5-phenoxy-2-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233697
N-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234265
N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233897
N-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide
CID 134600337
N-[(1R,3R)-3-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233962
N-[(1R)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233680
6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234197
N-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 134600386

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 146639164) is 6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N[C@@H]1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(O)N4c2cnc(Oc3ccccc3)cc2C)C1.
What is the InChIKey of 6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is RYCNHWDKAILLKZ-KRIWMHHLSA-N. The full InChI is InChI=1S/C30H30N6O4S/c1-3-23(37)33-18-8-7-9-19(15-18)34-28(38)27-26-25-21(12-13-31-29(25)41-27)36(30(39)35-26)22-16-32-24(14-17(22)2)40-20-10-5-4-6-11-20/h3-6,10-14,16,18-19,30,35,39H,1,7-9,15H2,2H3,(H,33,37)(H,34,38)/t18-,19-,30?/m1/s1.
What are the key properties of 6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 570.68 g/mol, XLogP of 4.97, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-(4-methyl-6-phenoxy-3-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 146639164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).