[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate

C32H23NO5 — CID 1216714

IUPAC[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)c1
InChIInChI=1S/C32H23NO5/c1-37-21-8-6-7-18(17-21)32(36)38-20-15-13-19(14-16-20)33-30(34)28-26-22-9-2-3-10-23(22)27(29(28)31(33)35)25-12-5-4-11-24(25)26/h2-17,26-29H,1H3/t26?,27?,28-,29-/m1/s1
InChIKeyPLIOMUXNHOOAMX-HCXPYDJZSA-N
MW501.54 g/mol
LogP5.31
Rot. Bonds4

About [4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate

[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate (PubChem CID 1216714) has the molecular formula C32H23NO5 and a molecular weight of 501.54 g/mol. Its IUPAC name is [4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate
PubChem CID1216714
Molecular FormulaC32H23NO5
Molecular Weight501.54 g/mol
Exact Mass501.16
IUPAC Name[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)c1
InChIInChI=1S/C32H23NO5/c1-37-21-8-6-7-18(17-21)32(36)38-20-15-13-19(14-16-20)33-30(34)28-26-22-9-2-3-10-23(22)27(29(28)31(33)35)25-12-5-4-11-24(25)26/h2-17,26-29H,1H3/t26?,27?,28-,29-/m1/s1
InChIKeyPLIOMUXNHOOAMX-HCXPYDJZSA-N
XLogP5.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate with MolForge

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Related Compounds

[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 3-methoxybenzoate
CID 23306505
17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3097565
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate
CID 23936949
methyl 3-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1217339
[3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 124712931
[3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 6567218
(15S,19R)-17-[4-(4-methoxyphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1218205
17-(4-methoxyphenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675518
methyl 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1278506
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 11882197
[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 2-methylprop-2-enoate
CID 1100274
[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] acetate
CID 2888659

Frequently Asked Questions

What is the IUPAC name of [4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate?
The IUPAC name of [4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate (CID 1216714) is [4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)c1.
What is the InChIKey of [4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate?
The InChIKey is PLIOMUXNHOOAMX-HCXPYDJZSA-N. The full InChI is InChI=1S/C32H23NO5/c1-37-21-8-6-7-18(17-21)32(36)38-20-15-13-19(14-16-20)33-30(34)28-26-22-9-2-3-10-23(22)27(29(28)31(33)35)25-12-5-4-11-24(25)26/h2-17,26-29H,1H3/t26?,27?,28-,29-/m1/s1.
What are the key properties of [4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate?
[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate has a molecular weight of 501.54 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 1216714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).