(13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione

C23H32N6O5 — CID 131922404

IUPAC(13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione
SMILESCCCC[C@@H]1NC(=O)c2ccc(OC)c(c2)OCCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C23H32N6O5/c1-4-5-7-18-23(32)25-15(2)21(30)24-13-17-14-29(28-27-17)10-6-11-34-20-12-16(22(31)26-18)8-9-19(20)33-3/h8-9,12,14-15,18H,4-7,10-11,13H2,1-3H3,(H,24,30)(H,25,32)(H,26,31)/t15-,18+/m1/s1
InChIKeySIEGFOIWZHTSGC-QAPCUYQASA-N
MW472.55 g/mol
LogP1.18
Rot. Bonds4

About (13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione

(13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione (PubChem CID 131922404) has the molecular formula C23H32N6O5 and a molecular weight of 472.55 g/mol. Its IUPAC name is (13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione.

Molecular Properties

Compound Name(13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione
PubChem CID131922404
Molecular FormulaC23H32N6O5
Molecular Weight472.55 g/mol
Exact Mass472.24
IUPAC Name(13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione
SMILESCCCC[C@@H]1NC(=O)c2ccc(OC)c(c2)OCCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C23H32N6O5/c1-4-5-7-18-23(32)25-15(2)21(30)24-13-17-14-29(28-27-17)10-6-11-34-20-12-16(22(31)26-18)8-9-19(20)33-3/h8-9,12,14-15,18H,4-7,10-11,13H2,1-3H3,(H,24,30)(H,25,32)(H,26,31)/t15-,18+/m1/s1
InChIKeySIEGFOIWZHTSGC-QAPCUYQASA-N
XLogP1.18
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione?
The IUPAC name of (13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione (CID 131922404) is (13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione.
What is the SMILES notation for (13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione?
The canonical SMILES for (13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione is CCCC[C@@H]1NC(=O)c2ccc(OC)c(c2)OCCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O.
What is the InChIKey of (13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione?
The InChIKey is SIEGFOIWZHTSGC-QAPCUYQASA-N. The full InChI is InChI=1S/C23H32N6O5/c1-4-5-7-18-23(32)25-15(2)21(30)24-13-17-14-29(28-27-17)10-6-11-34-20-12-16(22(31)26-18)8-9-19(20)33-3/h8-9,12,14-15,18H,4-7,10-11,13H2,1-3H3,(H,24,30)(H,25,32)(H,26,31)/t15-,18+/m1/s1.
What are the key properties of (13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione?
(13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione has a molecular weight of 472.55 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,16S)-16-butyl-22-methoxy-13-methyl-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione is sourced from PubChem (CID 131922404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).