(3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

C34H39N5O6 — CID 164693061

About (3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

(3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (PubChem CID 164693061) has the molecular formula C34H39N5O6 and a molecular weight of 613.72 g/mol. Its IUPAC name is (3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

Molecular Properties

• Compound Name: (3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
• PubChem CID: 164693061
• Molecular Formula: C34H39N5O6
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.29
• IUPAC Name: (3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
• SMILES: COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CN3CCN(c4cccc(C)c4)CC3)C[C@@H]1NC2=O
• InChI: InChI=1S/C34H39N5O6/c1-23-4-3-5-26(16-23)38-14-12-37(13-15-38)21-33(41)39-19-28-31(20-39)45-27-9-6-24(7-10-27)18-35-32(40)22-44-30-17-25(34(42)36-28)8-11-29(30)43-2/h3-11,16-17,28,31H,12-15,18-22H2,1-2H3,(H,35,40)(H,36,42)/t28-,31-/m0/s1
• InChIKey: ZYCDUERMQJLIPL-IZEXYCQBSA-N
• XLogP: 2.22
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The IUPAC name of (3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (CID 164693061) is (3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

What is the SMILES notation for (3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The canonical SMILES for (3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CN3CCN(c4cccc(C)c4)CC3)C[C@@H]1NC2=O.

What is the InChIKey of (3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The InChIKey is ZYCDUERMQJLIPL-IZEXYCQBSA-N. The full InChI is InChI=1S/C34H39N5O6/c1-23-4-3-5-26(16-23)38-14-12-37(13-15-38)21-33(41)39-19-28-31(20-39)45-27-9-6-24(7-10-27)18-35-32(40)22-44-30-17-25(34(42)36-28)8-11-29(30)43-2/h3-11,16-17,28,31H,12-15,18-22H2,1-2H3,(H,35,40)(H,36,42)/t28-,31-/m0/s1.

What are the key properties of (3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

(3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione has a molecular weight of 613.72 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is sourced from PubChem (CID 164693061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).