(1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

C29H26N4O3S — CID 98153632

About (1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

(1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (PubChem CID 98153632) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is (1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.

Molecular Properties

• Compound Name: (1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
• PubChem CID: 98153632
• Molecular Formula: C29H26N4O3S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.17
• IUPAC Name: (1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
• SMILES: CN(C)c1ccc(/C=c2\sc3n(c2=O)[C@@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(=O)Nc2ccccc2)cc1
• InChI: InChI=1S/C29H26N4O3S/c1-29-24(26(34)30-19-9-5-4-6-10-19)25(21-11-7-8-12-22(21)36-29)33-27(35)23(37-28(33)31-29)17-18-13-15-20(16-14-18)32(2)3/h4-17,24-25H,1-3H3,(H,30,34)/b23-17-/t24-,25-,29-/m1/s1
• InChIKey: LYUDETRYFXGFLM-ZWVCESGASA-N
• XLogP: 3.39
• TPSA: 75.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

The IUPAC name of (1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (CID 98153632) is (1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.

What is the SMILES notation for (1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

The canonical SMILES for (1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is CN(C)c1ccc(/C=c2\sc3n(c2=O)[C@@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(=O)Nc2ccccc2)cc1.

What is the InChIKey of (1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

The InChIKey is LYUDETRYFXGFLM-ZWVCESGASA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-29-24(26(34)30-19-9-5-4-6-10-19)25(21-11-7-8-12-22(21)36-29)33-27(35)23(37-28(33)31-29)17-18-13-15-20(16-14-18)32(2)3/h4-17,24-25H,1-3H3,(H,30,34)/b23-17-/t24-,25-,29-/m1/s1.

What are the key properties of (1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

(1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is sourced from PubChem (CID 98153632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).