methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate

C23H26N2O5 — CID 15518188

IUPACmethyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate
SMILESCOC(=O)[C@]12C[C@H]3CC4[C@H](C)OCN(CCc5c1n(c1cc(OC)ccc51)C3=O)[C@@H]42
InChIInChI=1S/C23H26N2O5/c1-12-17-8-13-10-23(22(27)29-3)19(17)24(11-30-12)7-6-16-15-5-4-14(28-2)9-18(15)25(20(16)23)21(13)26/h4-5,9,12-13,17,19H,6-8,10-11H2,1-3H3/t12-,13+,17?,19-,23-/m0/s1
InChIKeyDNEVHIXJXTXNST-PNNRCNBASA-N
MW410.47 g/mol
LogP2.34
Rot. Bonds2

About methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate

methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate (PubChem CID 15518188) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate.

Molecular Properties

Compound Namemethyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate
PubChem CID15518188
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namemethyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate
SMILESCOC(=O)[C@]12C[C@H]3CC4[C@H](C)OCN(CCc5c1n(c1cc(OC)ccc51)C3=O)[C@@H]42
InChIInChI=1S/C23H26N2O5/c1-12-17-8-13-10-23(22(27)29-3)19(17)24(11-30-12)7-6-16-15-5-4-14(28-2)9-18(15)25(20(16)23)21(13)26/h4-5,9,12-13,17,19H,6-8,10-11H2,1-3H3/t12-,13+,17?,19-,23-/m0/s1
InChIKeyDNEVHIXJXTXNST-PNNRCNBASA-N
XLogP2.34
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate?
The IUPAC name of methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate (CID 15518188) is methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate.
What is the SMILES notation for methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate?
The canonical SMILES for methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate is COC(=O)[C@]12C[C@H]3CC4[C@H](C)OCN(CCc5c1n(c1cc(OC)ccc51)C3=O)[C@@H]42.
What is the InChIKey of methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate?
The InChIKey is DNEVHIXJXTXNST-PNNRCNBASA-N. The full InChI is InChI=1S/C23H26N2O5/c1-12-17-8-13-10-23(22(27)29-3)19(17)24(11-30-12)7-6-16-15-5-4-14(28-2)9-18(15)25(20(16)23)21(13)26/h4-5,9,12-13,17,19H,6-8,10-11H2,1-3H3/t12-,13+,17?,19-,23-/m0/s1.
What are the key properties of methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate?
methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate is sourced from PubChem (CID 15518188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).