[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate

C27H31NO4 — CID 130438437

IUPAC[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(C(C)(C)C)cc4)C=C[C@@]31CCN2C
InChIInChI=1S/C27H31NO4/c1-26(2,3)18-8-6-17(7-9-18)25(29)31-19-12-13-27-14-15-28(4)20-10-11-21(30-5)24(23(20)27)32-22(27)16-19/h6-13,19,22H,14-16H2,1-5H3/t19-,22?,27-/m0/s1
InChIKeyDTGPKZYKSRKNID-BBFIGBGXSA-N
MW433.55 g/mol
LogP5.02
Rot. Bonds3

About [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate

[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate (PubChem CID 130438437) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate
PubChem CID130438437
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(C(C)(C)C)cc4)C=C[C@@]31CCN2C
InChIInChI=1S/C27H31NO4/c1-26(2,3)18-8-6-17(7-9-18)25(29)31-19-12-13-27-14-15-28(4)20-10-11-21(30-5)24(23(20)27)32-22(27)16-19/h6-13,19,22H,14-16H2,1-5H3/t19-,22?,27-/m0/s1
InChIKeyDTGPKZYKSRKNID-BBFIGBGXSA-N
XLogP5.02
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate?
The IUPAC name of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate (CID 130438437) is [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate?
The canonical SMILES for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate is COc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(C(C)(C)C)cc4)C=C[C@@]31CCN2C.
What is the InChIKey of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate?
The InChIKey is DTGPKZYKSRKNID-BBFIGBGXSA-N. The full InChI is InChI=1S/C27H31NO4/c1-26(2,3)18-8-6-17(7-9-18)25(29)31-19-12-13-27-14-15-28(4)20-10-11-21(30-5)24(23(20)27)32-22(27)16-19/h6-13,19,22H,14-16H2,1-5H3/t19-,22?,27-/m0/s1.
What are the key properties of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate?
[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate has a molecular weight of 433.55 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 130438437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).