(2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C30H36N4O4 — CID 25197157

IUPAC(2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCN2CCCCCC2)CC(=O)N1[C@@H]3c1cccc(O)c1
InChIInChI=1S/C30H36N4O4/c1-30-18-24-23-17-22(38-2)10-11-25(23)31-27(24)28(20-8-7-9-21(35)16-20)34(30)26(36)19-33(29(30)37)15-14-32-12-5-3-4-6-13-32/h7-11,16-17,28,31,35H,3-6,12-15,18-19H2,1-2H3/t28-,30+/m1/s1
InChIKeyZBQWGZTTWRFTJN-DGPALRBDSA-N
MW516.64 g/mol
LogP3.83
Rot. Bonds5

About (2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 25197157) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is (2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID25197157
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name(2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCN2CCCCCC2)CC(=O)N1[C@@H]3c1cccc(O)c1
InChIInChI=1S/C30H36N4O4/c1-30-18-24-23-17-22(38-2)10-11-25(23)31-27(24)28(20-8-7-9-21(35)16-20)34(30)26(36)19-33(29(30)37)15-14-32-12-5-3-4-6-13-32/h7-11,16-17,28,31,35H,3-6,12-15,18-19H2,1-2H3/t28-,30+/m1/s1
InChIKeyZBQWGZTTWRFTJN-DGPALRBDSA-N
XLogP3.83
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 25197157) is (2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCN2CCCCCC2)CC(=O)N1[C@@H]3c1cccc(O)c1.
What is the InChIKey of (2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is ZBQWGZTTWRFTJN-DGPALRBDSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-30-18-24-23-17-22(38-2)10-11-25(23)31-27(24)28(20-8-7-9-21(35)16-20)34(30)26(36)19-33(29(30)37)15-14-32-12-5-3-4-6-13-32/h7-11,16-17,28,31,35H,3-6,12-15,18-19H2,1-2H3/t28-,30+/m1/s1.
What are the key properties of (2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 516.64 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 25197157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).