methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate

C25H25NO4 — CID 139078567

IUPACmethyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate
SMILESCOC(=O)[C@]12COc3ccc4ccccc4c3[C@H]1N(C)C[C@H]2c1ccc(OC)cc1
InChIInChI=1S/C25H25NO4/c1-26-14-20(17-8-11-18(28-2)12-9-17)25(24(27)29-3)15-30-21-13-10-16-6-4-5-7-19(16)22(21)23(25)26/h4-13,20,23H,14-15H2,1-3H3/t20-,23+,25-/m0/s1
InChIKeyOBUKUSAAHBZAPY-ZWSUVBHBSA-N
MW403.48 g/mol
LogP4.17
Rot. Bonds3

About methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate

methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate (PubChem CID 139078567) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate.

Molecular Properties

Compound Namemethyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate
PubChem CID139078567
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Namemethyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate
SMILESCOC(=O)[C@]12COc3ccc4ccccc4c3[C@H]1N(C)C[C@H]2c1ccc(OC)cc1
InChIInChI=1S/C25H25NO4/c1-26-14-20(17-8-11-18(28-2)12-9-17)25(24(27)29-3)15-30-21-13-10-16-6-4-5-7-19(16)22(21)23(25)26/h4-13,20,23H,14-15H2,1-3H3/t20-,23+,25-/m0/s1
InChIKeyOBUKUSAAHBZAPY-ZWSUVBHBSA-N
XLogP4.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate?
The IUPAC name of methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate (CID 139078567) is methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate.
What is the SMILES notation for methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate?
The canonical SMILES for methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate is COC(=O)[C@]12COc3ccc4ccccc4c3[C@H]1N(C)C[C@H]2c1ccc(OC)cc1.
What is the InChIKey of methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate?
The InChIKey is OBUKUSAAHBZAPY-ZWSUVBHBSA-N. The full InChI is InChI=1S/C25H25NO4/c1-26-14-20(17-8-11-18(28-2)12-9-17)25(24(27)29-3)15-30-21-13-10-16-6-4-5-7-19(16)22(21)23(25)26/h4-13,20,23H,14-15H2,1-3H3/t20-,23+,25-/m0/s1.
What are the key properties of methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate?
methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate is sourced from PubChem (CID 139078567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).