methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate

C21H26N2O4 — CID 11501570

IUPACmethyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3c(OC)cccc3[C@@]23CCN2C[C@H]([C@@H](C)O)[C@@H]1C[C@H]23
InChIInChI=1S/C21H26N2O4/c1-11(24)13-10-23-8-7-21-14-5-4-6-15(26-2)18(14)22-19(21)17(20(25)27-3)12(13)9-16(21)23/h4-6,11-13,16,22,24H,7-10H2,1-3H3/t11-,12+,13-,16+,21-/m1/s1
InChIKeyFNDWOLJMJUSGOB-DJBVCAICSA-N
MW370.45 g/mol
LogP1.89
Rot. Bonds3

About methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate

methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (PubChem CID 11501570) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
PubChem CID11501570
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3c(OC)cccc3[C@@]23CCN2C[C@H]([C@@H](C)O)[C@@H]1C[C@H]23
InChIInChI=1S/C21H26N2O4/c1-11(24)13-10-23-8-7-21-14-5-4-6-15(26-2)18(14)22-19(21)17(20(25)27-3)12(13)9-16(21)23/h4-6,11-13,16,22,24H,7-10H2,1-3H3/t11-,12+,13-,16+,21-/m1/s1
InChIKeyFNDWOLJMJUSGOB-DJBVCAICSA-N
XLogP1.89
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (CID 11501570) is methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate is COC(=O)C1=C2Nc3c(OC)cccc3[C@@]23CCN2C[C@H]([C@@H](C)O)[C@@H]1C[C@H]23.
What is the InChIKey of methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The InChIKey is FNDWOLJMJUSGOB-DJBVCAICSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-11(24)13-10-23-8-7-21-14-5-4-6-15(26-2)18(14)22-19(21)17(20(25)27-3)12(13)9-16(21)23/h4-6,11-13,16,22,24H,7-10H2,1-3H3/t11-,12+,13-,16+,21-/m1/s1.
What are the key properties of methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate is sourced from PubChem (CID 11501570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).