4-[(15R,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]butanoate

C22H18NO4- — CID 7109245

IUPAC4-[(15R,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]butanoate
SMILESO=C([O-])CCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C22H19NO4/c24-16(25)10-5-11-23-21(26)19-17-12-6-1-2-7-13(12)18(20(19)22(23)27)15-9-4-3-8-14(15)17/h1-4,6-9,17-20H,5,10-11H2,(H,24,25)/p-1/t17?,18?,19-,20+
InChIKeyNNUJYUGKZMAOCH-KHSMEXAKSA-M
MW360.39 g/mol
LogP1.41
Rot. Bonds4

About 4-[(15R,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]butanoate

4-[(15R,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]butanoate (PubChem CID 7109245) has the molecular formula C22H18NO4- and a molecular weight of 360.39 g/mol. Its IUPAC name is 4-[(15R,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]butanoate.

Molecular Properties

Compound Name4-[(15R,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]butanoate
PubChem CID7109245
Molecular FormulaC22H18NO4-
Molecular Weight360.39 g/mol
Exact Mass360.12
IUPAC Name4-[(15R,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]butanoate
SMILESO=C([O-])CCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C22H19NO4/c24-16(25)10-5-11-23-21(26)19-17-12-6-1-2-7-13(12)18(20(19)22(23)27)15-9-4-3-8-14(15)17/h1-4,6-9,17-20H,5,10-11H2,(H,24,25)/p-1/t17?,18?,19-,20+
InChIKeyNNUJYUGKZMAOCH-KHSMEXAKSA-M
XLogP1.41
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(15R,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]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(15R,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]butanoate?
The IUPAC name of 4-[(15R,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]butanoate (CID 7109245) is 4-[(15R,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]butanoate.
What is the SMILES notation for 4-[(15R,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]butanoate?
The canonical SMILES for 4-[(15R,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]butanoate is O=C([O-])CCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of 4-[(15R,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]butanoate?
The InChIKey is NNUJYUGKZMAOCH-KHSMEXAKSA-M. The full InChI is InChI=1S/C22H19NO4/c24-16(25)10-5-11-23-21(26)19-17-12-6-1-2-7-13(12)18(20(19)22(23)27)15-9-4-3-8-14(15)17/h1-4,6-9,17-20H,5,10-11H2,(H,24,25)/p-1/t17?,18?,19-,20+.
What are the key properties of 4-[(15R,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]butanoate?
4-[(15R,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]butanoate has a molecular weight of 360.39 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(15R,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]butanoate is sourced from PubChem (CID 7109245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).