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

C30H28N6O4S — CID 129234339

IUPAC7-(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
SMILESC=CC(=O)N[C@H]1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)cc2C)C1
InChIInChI=1S/C30H28N6O4S/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/h3-6,10-14,16,18-19H,1,7-9,15H2,2H3,(H,33,37)(H,34,38)(H,35,39)/t18-,19?/m0/s1
InChIKeyICPCLNZRIQLKLT-OYKVQYDMSA-N
MW568.66 g/mol
LogP5.82
Rot. Bonds7

About 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

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 (PubChem CID 129234339) has the molecular formula C30H28N6O4S and a molecular weight of 568.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID129234339
Molecular FormulaC30H28N6O4S
Molecular Weight568.66 g/mol
Exact Mass568.19
IUPAC Name7-(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
SMILESC=CC(=O)N[C@H]1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)cc2C)C1
InChIInChI=1S/C30H28N6O4S/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/h3-6,10-14,16,18-19H,1,7-9,15H2,2H3,(H,33,37)(H,34,38)(H,35,39)/t18-,19?/m0/s1
InChIKeyICPCLNZRIQLKLT-OYKVQYDMSA-N
XLogP5.82
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N[C@H]1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)cc2C)C1.
What is the InChIKey of 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?
The InChIKey is ICPCLNZRIQLKLT-OYKVQYDMSA-N. The full InChI is InChI=1S/C30H28N6O4S/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/h3-6,10-14,16,18-19H,1,7-9,15H2,2H3,(H,33,37)(H,34,38)(H,35,39)/t18-,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 568.66 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129234339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).