(7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione

C31H40N4O5 — CID 157011993

IUPAC(7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
SMILESCOc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1CC(=O)N1CCc2ccccc21
InChIInChI=1S/C31H40N4O5/c1-39-27-17-21-9-12-28(36)33-19-25-11-10-24(18-29(37)32-14-5-7-23(16-21)31(27)40-2)35(25)20-30(38)34-15-13-22-6-3-4-8-26(22)34/h3-4,6,8,16-17,24-25H,5,7,9-15,18-20H2,1-2H3,(H,32,37)(H,33,36)/t24-,25+/m0/s1
InChIKeyUZAFSQJYXASOQC-LOSJGSFVSA-N
MW548.68 g/mol
LogP2.63
Rot. Bonds4

About (7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione

(7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione (PubChem CID 157011993) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is (7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione.

Molecular Properties

Compound Name(7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
PubChem CID157011993
Molecular FormulaC31H40N4O5
Molecular Weight548.68 g/mol
Exact Mass548.30
IUPAC Name(7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
SMILESCOc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1CC(=O)N1CCc2ccccc21
InChIInChI=1S/C31H40N4O5/c1-39-27-17-21-9-12-28(36)33-19-25-11-10-24(18-29(37)32-14-5-7-23(16-21)31(27)40-2)35(25)20-30(38)34-15-13-22-6-3-4-8-26(22)34/h3-4,6,8,16-17,24-25H,5,7,9-15,18-20H2,1-2H3,(H,32,37)(H,33,36)/t24-,25+/m0/s1
InChIKeyUZAFSQJYXASOQC-LOSJGSFVSA-N
XLogP2.63
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione with MolForge

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Related Compounds

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CID 157018368
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CID 162638407
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1-(2,3-dihydroindol-1-yl)-3-(2,3-dimethoxyphenyl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione?
The IUPAC name of (7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione (CID 157011993) is (7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione.
What is the SMILES notation for (7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione?
The canonical SMILES for (7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione is COc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1CC(=O)N1CCc2ccccc21.
What is the InChIKey of (7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione?
The InChIKey is UZAFSQJYXASOQC-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-39-27-17-21-9-12-28(36)33-19-25-11-10-24(18-29(37)32-14-5-7-23(16-21)31(27)40-2)35(25)20-30(38)34-15-13-22-6-3-4-8-26(22)34/h3-4,6,8,16-17,24-25H,5,7,9-15,18-20H2,1-2H3,(H,32,37)(H,33,36)/t24-,25+/m0/s1.
What are the key properties of (7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione?
(7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione has a molecular weight of 548.68 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione is sourced from PubChem (CID 157011993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).