methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate

C29H30N2O7 — CID 15031517

IUPACmethyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(OC)c(c2)Oc2ccc(cc2)C[C@H](N(C)C(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C29H30N2O7/c1-31(29(34)37-18-20-7-5-4-6-8-20)24-16-19-9-12-22(13-10-19)38-26-17-21(11-14-25(26)35-2)15-23(28(33)36-3)30-27(24)32/h4-14,17,23-24H,15-16,18H2,1-3H3,(H,30,32)/t23-,24-/m0/s1
InChIKeyWPVXVDXQETZSTK-ZEQRLZLVSA-N
MW518.57 g/mol
LogP3.88
Rot. Bonds5

About methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate

methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate (PubChem CID 15031517) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate.

Molecular Properties

Compound Namemethyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate
PubChem CID15031517
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Namemethyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(OC)c(c2)Oc2ccc(cc2)C[C@H](N(C)C(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C29H30N2O7/c1-31(29(34)37-18-20-7-5-4-6-8-20)24-16-19-9-12-22(13-10-19)38-26-17-21(11-14-25(26)35-2)15-23(28(33)36-3)30-27(24)32/h4-14,17,23-24H,15-16,18H2,1-3H3,(H,30,32)/t23-,24-/m0/s1
InChIKeyWPVXVDXQETZSTK-ZEQRLZLVSA-N
XLogP3.88
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?
The IUPAC name of methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate (CID 15031517) is methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate.
What is the SMILES notation for methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?
The canonical SMILES for methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate is COC(=O)[C@@H]1Cc2ccc(OC)c(c2)Oc2ccc(cc2)C[C@H](N(C)C(=O)OCc2ccccc2)C(=O)N1.
What is the InChIKey of methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?
The InChIKey is WPVXVDXQETZSTK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-31(29(34)37-18-20-7-5-4-6-8-20)24-16-19-9-12-22(13-10-19)38-26-17-21(11-14-25(26)35-2)15-23(28(33)36-3)30-27(24)32/h4-14,17,23-24H,15-16,18H2,1-3H3,(H,30,32)/t23-,24-/m0/s1.
What are the key properties of methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?
methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate is sourced from PubChem (CID 15031517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).