(15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde

C26H18ClNO4 — CID 126190034

IUPAC(15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O
InChIInChI=1S/C26H18ClNO4/c1-32-20-11-10-14(27)12-19(20)28-24(30)22-21-15-6-2-4-8-17(15)26(13-29,23(22)25(28)31)18-9-5-3-7-16(18)21/h2-13,21-23H,1H3/t21?,22-,23+,26?/m0/s1
InChIKeyURECMNATHSOAFF-FGEXJBCWSA-N
MW443.89 g/mol
LogP4.10
Rot. Bonds3

About (15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde

(15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde (PubChem CID 126190034) has the molecular formula C26H18ClNO4 and a molecular weight of 443.89 g/mol. Its IUPAC name is (15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde.

Molecular Properties

Compound Name(15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
PubChem CID126190034
Molecular FormulaC26H18ClNO4
Molecular Weight443.89 g/mol
Exact Mass443.09
IUPAC Name(15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O
InChIInChI=1S/C26H18ClNO4/c1-32-20-11-10-14(27)12-19(20)28-24(30)22-21-15-6-2-4-8-17(15)26(13-29,23(22)25(28)31)18-9-5-3-7-16(18)21/h2-13,21-23H,1H3/t21?,22-,23+,26?/m0/s1
InChIKeyURECMNATHSOAFF-FGEXJBCWSA-N
XLogP4.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
The IUPAC name of (15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde (CID 126190034) is (15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde.
What is the SMILES notation for (15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
The canonical SMILES for (15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde is COc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O.
What is the InChIKey of (15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
The InChIKey is URECMNATHSOAFF-FGEXJBCWSA-N. The full InChI is InChI=1S/C26H18ClNO4/c1-32-20-11-10-14(27)12-19(20)28-24(30)22-21-15-6-2-4-8-17(15)26(13-29,23(22)25(28)31)18-9-5-3-7-16(18)21/h2-13,21-23H,1H3/t21?,22-,23+,26?/m0/s1.
What are the key properties of (15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
(15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde has a molecular weight of 443.89 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde is sourced from PubChem (CID 126190034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).