methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate

C25H32N2O7 — CID 177256873

IUPACmethyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC[C@]23CC(=O)N(C)C12C=Cc1ccc(OC)c(OC)c13
InChIInChI=1S/C25H32N2O7/c1-22(2,3)34-21(30)26-24(20(29)33-7)13-12-23-14-17(28)27(4)25(23,24)11-10-15-8-9-16(31-5)19(32-6)18(15)23/h8-11H,12-14H2,1-7H3,(H,26,30)/t23-,24?,25?/m1/s1
InChIKeyUEJHHWBGZWKIHE-CZUALIRWSA-N
MW472.54 g/mol
LogP2.80
Rot. Bonds4

About methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate

methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate (PubChem CID 177256873) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate
PubChem CID177256873
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Namemethyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC[C@]23CC(=O)N(C)C12C=Cc1ccc(OC)c(OC)c13
InChIInChI=1S/C25H32N2O7/c1-22(2,3)34-21(30)26-24(20(29)33-7)13-12-23-14-17(28)27(4)25(23,24)11-10-15-8-9-16(31-5)19(32-6)18(15)23/h8-11H,12-14H2,1-7H3,(H,26,30)/t23-,24?,25?/m1/s1
InChIKeyUEJHHWBGZWKIHE-CZUALIRWSA-N
XLogP2.80
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate?
The IUPAC name of methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate (CID 177256873) is methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate.
What is the SMILES notation for methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate?
The canonical SMILES for methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CC[C@]23CC(=O)N(C)C12C=Cc1ccc(OC)c(OC)c13.
What is the InChIKey of methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate?
The InChIKey is UEJHHWBGZWKIHE-CZUALIRWSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-22(2,3)34-21(30)26-24(20(29)33-7)13-12-23-14-17(28)27(4)25(23,24)11-10-15-8-9-16(31-5)19(32-6)18(15)23/h8-11H,12-14H2,1-7H3,(H,26,30)/t23-,24?,25?/m1/s1.
What are the key properties of methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate?
methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate is sourced from PubChem (CID 177256873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).