naphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate

C38H33NO6 — CID 176879788

IUPACnaphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)N1C(=O)C2C3OC(C(OC(=O)C4CC5c6ccccc6C4c4ccccc45)C31)C2C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C38H33NO6/c1-19(2)39-32-33-30(36(39)40)31(38(42)43-28-17-9-11-20-10-3-4-12-21(20)28)34(44-33)35(32)45-37(41)27-18-26-22-13-5-7-15-24(22)29(27)25-16-8-6-14-23(25)26/h3-17,19,26-27,29-35H,18H2,1-2H3
InChIKeyIWLPLXHOISXYQC-UHFFFAOYSA-N
MW599.68 g/mol
LogP5.59
Rot. Bonds5

About naphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate

naphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 176879788) has the molecular formula C38H33NO6 and a molecular weight of 599.68 g/mol. Its IUPAC name is naphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID176879788
Molecular FormulaC38H33NO6
Molecular Weight599.68 g/mol
Exact Mass599.23
IUPAC Namenaphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)N1C(=O)C2C3OC(C(OC(=O)C4CC5c6ccccc6C4c4ccccc45)C31)C2C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C38H33NO6/c1-19(2)39-32-33-30(36(39)40)31(38(42)43-28-17-9-11-20-10-3-4-12-21(20)28)34(44-33)35(32)45-37(41)27-18-26-22-13-5-7-15-24(22)29(27)25-16-8-6-14-23(25)26/h3-17,19,26-27,29-35H,18H2,1-2H3
InChIKeyIWLPLXHOISXYQC-UHFFFAOYSA-N
XLogP5.59
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze naphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of naphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 176879788) is naphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for naphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for naphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)N1C(=O)C2C3OC(C(OC(=O)C4CC5c6ccccc6C4c4ccccc45)C31)C2C(=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is IWLPLXHOISXYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO6/c1-19(2)39-32-33-30(36(39)40)31(38(42)43-28-17-9-11-20-10-3-4-12-21(20)28)34(44-33)35(32)45-37(41)27-18-26-22-13-5-7-15-24(22)29(27)25-16-8-6-14-23(25)26/h3-17,19,26-27,29-35H,18H2,1-2H3.
What are the key properties of naphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
naphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 599.68 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 176879788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).