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

C29H25N3O4S — CID 98146222

IUPAC(1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
SMILESCOc1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C29H25N3O4S/c1-17-8-4-6-10-21(17)30-26(33)24-25-20-9-5-7-11-22(20)36-29(24,2)31-28-32(25)27(34)23(37-28)16-18-12-14-19(35-3)15-13-18/h4-16,24-25H,1-3H3,(H,30,33)/b23-16+/t24-,25+,29+/m1/s1
InChIKeyBRGUNRFYOARZJX-HMCJUBOSSA-N
MW511.60 g/mol
LogP3.64
Rot. Bonds4

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

(1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (PubChem CID 98146222) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is (1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-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(1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
PubChem CID98146222
Molecular FormulaC29H25N3O4S
Molecular Weight511.60 g/mol
Exact Mass511.16
IUPAC Name(1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
SMILESCOc1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C29H25N3O4S/c1-17-8-4-6-10-21(17)30-26(33)24-25-20-9-5-7-11-22(20)36-29(24,2)31-28-32(25)27(34)23(37-28)16-18-12-14-19(35-3)15-13-18/h4-16,24-25H,1-3H3,(H,30,33)/b23-16+/t24-,25+,29+/m1/s1
InChIKeyBRGUNRFYOARZJX-HMCJUBOSSA-N
XLogP3.64
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide with MolForge

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Related Compounds

13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 5052580
(1R,9R,13Z,16R)-13-[(4-methoxyphenyl)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 2316602
(1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 40737615
(1S,9R,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 129444477
(13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 19580507
(1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 98223847
methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98659607
(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
(1R,9S,13Z,16R)-16-acetyl-13-benzylidene-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98149127
methyl 13-[(4-bromophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 71834053
methyl (13E)-13-[(4-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 6105607
methyl (1S,9S,13Z,16R)-13-[(4-chlorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 51707248

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-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 (1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (CID 98146222) is (1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-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 (1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-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 (1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is COc1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(=O)Nc2ccccc2C)cc1.
What is the InChIKey of (1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-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 BRGUNRFYOARZJX-HMCJUBOSSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-17-8-4-6-10-21(17)30-26(33)24-25-20-9-5-7-11-22(20)36-29(24,2)31-28-32(25)27(34)23(37-28)16-18-12-14-19(35-3)15-13-18/h4-16,24-25H,1-3H3,(H,30,33)/b23-16+/t24-,25+,29+/m1/s1.
What are the key properties of (1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
(1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-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 511.60 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-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 98146222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).