(1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C35H32N2O5S2 — CID 43849224

IUPAC(1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESCOc1cc(C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C35H32N2O5S2/c1-17-4-8-19(9-5-17)16-42-24-13-10-20(14-25(24)41-3)26-27-22-15-23(30(27)43-32-31(26)44-35(40)36-32)29-28(22)33(38)37(34(29)39)21-11-6-18(2)7-12-21/h4-14,22-23,26-30H,15-16H2,1-3H3,(H,36,40)/t22-,23-,26?,27?,28?,29?,30?/m1/s1
InChIKeyCKKWJEXBEYVYMF-LSKBHTDXSA-N
MW624.78 g/mol
LogP6.32
Rot. Bonds6

About (1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 43849224) has the molecular formula C35H32N2O5S2 and a molecular weight of 624.78 g/mol. Its IUPAC name is (1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name(1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID43849224
Molecular FormulaC35H32N2O5S2
Molecular Weight624.78 g/mol
Exact Mass624.18
IUPAC Name(1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESCOc1cc(C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C35H32N2O5S2/c1-17-4-8-19(9-5-17)16-42-24-13-10-20(14-25(24)41-3)26-27-22-15-23(30(27)43-32-31(26)44-35(40)36-32)29-28(22)33(38)37(34(29)39)21-11-6-18(2)7-12-21/h4-14,22-23,26-30H,15-16H2,1-3H3,(H,36,40)/t22-,23-,26?,27?,28?,29?,30?/m1/s1
InChIKeyCKKWJEXBEYVYMF-LSKBHTDXSA-N
XLogP6.32
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione with MolForge

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Related Compounds

(1R,2R,9R,10S,11S,12S,16R)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250472
(1R,2R,9R,10S,11S,12S,16R)-14-(4-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250535
(9S)-14-(4-chlorophenyl)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 78579142
ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
CID 43849370
(1R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 176535651
(1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19251034
(1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98151979
(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19252466
(1R,9S,11S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43850426
(9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 78578959
(1R,2R,9R,10S,11S,12S,16R)-14-(4-chlorophenyl)-9-[4-[(4-methylphenyl)methoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250609
(1R,2S,9R,10R,11R,12R,16S)-9,14-bis(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98062919

Frequently Asked Questions

What is the IUPAC name of (1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The IUPAC name of (1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43849224) is (1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.
What is the SMILES notation for (1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The canonical SMILES for (1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1cc(C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1OCc1ccc(C)cc1.
What is the InChIKey of (1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The InChIKey is CKKWJEXBEYVYMF-LSKBHTDXSA-N. The full InChI is InChI=1S/C35H32N2O5S2/c1-17-4-8-19(9-5-17)16-42-24-13-10-20(14-25(24)41-3)26-27-22-15-23(30(27)43-32-31(26)44-35(40)36-32)29-28(22)33(38)37(34(29)39)21-11-6-18(2)7-12-21/h4-14,22-23,26-30H,15-16H2,1-3H3,(H,36,40)/t22-,23-,26?,27?,28?,29?,30?/m1/s1.
What are the key properties of (1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
(1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 624.78 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 43849224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).