ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate

C26H31NO5 — CID 70594794

IUPACethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccco2)C[C@]2(C)C3Cc4cc(OC)ccc4[C@]2(C)CC1N3C
InChIInChI=1S/C26H31NO5/c1-6-31-23(29)26(22(28)19-8-7-11-32-19)15-25(3)20-13-16-12-17(30-5)9-10-18(16)24(25,2)14-21(26)27(20)4/h7-12,20-21H,6,13-15H2,1-5H3/t20?,21?,24-,25+,26?/m0/s1
InChIKeyPKVBIWSDJVCVCQ-QWOZJOBSSA-N
MW437.54 g/mol
LogP4.02
Rot. Bonds5

About ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate

ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate (PubChem CID 70594794) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate
PubChem CID70594794
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Nameethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccco2)C[C@]2(C)C3Cc4cc(OC)ccc4[C@]2(C)CC1N3C
InChIInChI=1S/C26H31NO5/c1-6-31-23(29)26(22(28)19-8-7-11-32-19)15-25(3)20-13-16-12-17(30-5)9-10-18(16)24(25,2)14-21(26)27(20)4/h7-12,20-21H,6,13-15H2,1-5H3/t20?,21?,24-,25+,26?/m0/s1
InChIKeyPKVBIWSDJVCVCQ-QWOZJOBSSA-N
XLogP4.02
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate (CID 70594794) is ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate is CCOC(=O)C1(C(=O)c2ccco2)C[C@]2(C)C3Cc4cc(OC)ccc4[C@]2(C)CC1N3C.
What is the InChIKey of ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate?
The InChIKey is PKVBIWSDJVCVCQ-QWOZJOBSSA-N. The full InChI is InChI=1S/C26H31NO5/c1-6-31-23(29)26(22(28)19-8-7-11-32-19)15-25(3)20-13-16-12-17(30-5)9-10-18(16)24(25,2)14-21(26)27(20)4/h7-12,20-21H,6,13-15H2,1-5H3/t20?,21?,24-,25+,26?/m0/s1.
What are the key properties of ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate?
ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 70594794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).