(4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate

C32H27NO5 — CID 1288915

IUPAC(4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate
SMILESO=Cc1ccc(OC(=O)C2CCC(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)CC2)cc1
InChIInChI=1S/C32H27NO5/c34-17-18-9-15-21(16-10-18)38-32(37)19-11-13-20(14-12-19)33-30(35)28-26-22-5-1-2-6-23(22)27(29(28)31(33)36)25-8-4-3-7-24(25)26/h1-10,15-17,19-20,26-29H,11-14H2/t19?,20?,26?,27?,28-,29-/m0/s1
InChIKeyNEUGSECSQNPZSK-YXVYPNOVSA-N
MW505.57 g/mol
LogP4.86
Rot. Bonds4

About (4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate

(4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate (PubChem CID 1288915) has the molecular formula C32H27NO5 and a molecular weight of 505.57 g/mol. Its IUPAC name is (4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate
PubChem CID1288915
Molecular FormulaC32H27NO5
Molecular Weight505.57 g/mol
Exact Mass505.19
IUPAC Name(4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate
SMILESO=Cc1ccc(OC(=O)C2CCC(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)CC2)cc1
InChIInChI=1S/C32H27NO5/c34-17-18-9-15-21(16-10-18)38-32(37)19-11-13-20(14-12-19)33-30(35)28-26-22-5-1-2-6-23(22)27(29(28)31(33)36)25-8-4-3-7-24(25)26/h1-10,15-17,19-20,26-29H,11-14H2/t19?,20?,26?,27?,28-,29-/m0/s1
InChIKeyNEUGSECSQNPZSK-YXVYPNOVSA-N
XLogP4.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate?
The IUPAC name of (4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate (CID 1288915) is (4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate is O=Cc1ccc(OC(=O)C2CCC(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)CC2)cc1.
What is the InChIKey of (4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate?
The InChIKey is NEUGSECSQNPZSK-YXVYPNOVSA-N. The full InChI is InChI=1S/C32H27NO5/c34-17-18-9-15-21(16-10-18)38-32(37)19-11-13-20(14-12-19)33-30(35)28-26-22-5-1-2-6-23(22)27(29(28)31(33)36)25-8-4-3-7-24(25)26/h1-10,15-17,19-20,26-29H,11-14H2/t19?,20?,26?,27?,28-,29-/m0/s1.
What are the key properties of (4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate?
(4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 1288915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).