(1R,11S)-9-[5-chloro-2-[(3-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

C34H29ClN2O5S2 — CID 43849559

About (1R,11S)-9-[5-chloro-2-[(3-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

(1R,11S)-9-[5-chloro-2-[(3-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 (PubChem CID 43849559) has the molecular formula C34H29ClN2O5S2 and a molecular weight of 645.20 g/mol. Its IUPAC name is (1R,11S)-9-[5-chloro-2-[(3-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.

Molecular Properties

• Compound Name: (1R,11S)-9-[5-chloro-2-[(3-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
• PubChem CID: 43849559
• Molecular Formula: C34H29ClN2O5S2
• Molecular Weight: 645.20 g/mol
• Exact Mass: 644.12
• IUPAC Name: (1R,11S)-9-[5-chloro-2-[(3-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
• SMILES: COc1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4C(c4cc(Cl)ccc4OCc4cccc(C)c4)C32)cc1
• InChI: InChI=1S/C34H29ClN2O5S2/c1-16-4-3-5-17(12-16)15-42-24-11-6-18(35)13-21(24)25-26-22-14-23(29(26)43-31-30(25)44-34(40)36-31)28-27(22)32(38)37(33(28)39)19-7-9-20(41-2)10-8-19/h3-13,22-23,25-29H,14-15H2,1-2H3,(H,36,40)/t22-,23-,25?,26?,27?,28?,29?/m1/s1
• InChIKey: QAGFWUHQYLGYLC-OJSUNVOQSA-N
• XLogP: 6.66
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.20
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,11S)-9-[5-chloro-2-[(3-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?

The IUPAC name of (1R,11S)-9-[5-chloro-2-[(3-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 43849559) is (1R,11S)-9-[5-chloro-2-[(3-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.

What is the SMILES notation for (1R,11S)-9-[5-chloro-2-[(3-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?

The canonical SMILES for (1R,11S)-9-[5-chloro-2-[(3-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 is COc1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4C(c4cc(Cl)ccc4OCc4cccc(C)c4)C32)cc1.

What is the InChIKey of (1R,11S)-9-[5-chloro-2-[(3-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?

The InChIKey is QAGFWUHQYLGYLC-OJSUNVOQSA-N. The full InChI is InChI=1S/C34H29ClN2O5S2/c1-16-4-3-5-17(12-16)15-42-24-11-6-18(35)13-21(24)25-26-22-14-23(29(26)43-31-30(25)44-34(40)36-31)28-27(22)32(38)37(33(28)39)19-7-9-20(41-2)10-8-19/h3-13,22-23,25-29H,14-15H2,1-2H3,(H,36,40)/t22-,23-,25?,26?,27?,28?,29?/m1/s1.

What are the key properties of (1R,11S)-9-[5-chloro-2-[(3-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?

(1R,11S)-9-[5-chloro-2-[(3-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 has a molecular weight of 645.20 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-9-[5-chloro-2-[(3-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 is sourced from PubChem (CID 43849559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).