methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate

C22H28N2O4 — CID 630770

IUPACmethyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
SMILESCCC12CCCN3CCc4c(n(c5cc(OC)ccc45)C(O)(C(=O)OC)C1)C32
InChIInChI=1S/C22H28N2O4/c1-4-21-9-5-10-23-11-8-16-15-7-6-14(27-2)12-17(15)24(18(16)19(21)23)22(26,13-21)20(25)28-3/h6-7,12,19,26H,4-5,8-11,13H2,1-3H3
InChIKeyQMSXPSURJTUZMP-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.96
Rot. Bonds3

About methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate

methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate (PubChem CID 630770) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate.

Molecular Properties

Compound Namemethyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
PubChem CID630770
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
SMILESCCC12CCCN3CCc4c(n(c5cc(OC)ccc45)C(O)(C(=O)OC)C1)C32
InChIInChI=1S/C22H28N2O4/c1-4-21-9-5-10-23-11-8-16-15-7-6-14(27-2)12-17(15)24(18(16)19(21)23)22(26,13-21)20(25)28-3/h6-7,12,19,26H,4-5,8-11,13H2,1-3H3
InChIKeyQMSXPSURJTUZMP-UHFFFAOYSA-N
XLogP2.96
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate?
The IUPAC name of methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate (CID 630770) is methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate.
What is the SMILES notation for methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate?
The canonical SMILES for methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate is CCC12CCCN3CCc4c(n(c5cc(OC)ccc45)C(O)(C(=O)OC)C1)C32.
What is the InChIKey of methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate?
The InChIKey is QMSXPSURJTUZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-21-9-5-10-23-11-8-16-15-7-6-14(27-2)12-17(15)24(18(16)19(21)23)22(26,13-21)20(25)28-3/h6-7,12,19,26H,4-5,8-11,13H2,1-3H3.
What are the key properties of methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate?
methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate is sourced from PubChem (CID 630770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).