(15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C28H24N2O4 — CID 126155911

IUPAC(15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCOc1ccc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1OC
InChIInChI=1S/C28H24N2O4/c1-3-34-21-13-12-16(14-22(21)33-2)15-29-30-27(31)25-23-17-8-4-5-9-18(17)24(26(25)28(30)32)20-11-7-6-10-19(20)23/h4-15,23-26H,3H2,1-2H3/b29-15-/t23?,24?,25-,26+
InChIKeyLPRPMAKKMWRDRG-JIIOCJRFSA-N
MW452.51 g/mol
LogP4.32
Rot. Bonds5

About (15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 126155911) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is (15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID126155911
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name(15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCOc1ccc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1OC
InChIInChI=1S/C28H24N2O4/c1-3-34-21-13-12-16(14-22(21)33-2)15-29-30-27(31)25-23-17-8-4-5-9-18(17)24(26(25)28(30)32)20-11-7-6-10-19(20)23/h4-15,23-26H,3H2,1-2H3/b29-15-/t23?,24?,25-,26+
InChIKeyLPRPMAKKMWRDRG-JIIOCJRFSA-N
XLogP4.32
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(15S,19S)-17-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126056305
(15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 124559013
(15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126056414
(15S,19S)-17-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126153965
(15R,19R)-17-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126168776
(1R,2R,6S,7R)-4-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124540084
(1R,2S,6S,7R)-4-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124535667
(15S,19S)-17-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126167506
(15S,19R)-17-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126042352
(15S,19R)-17-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126052098
(15R,19R)-17-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 124586936
(15S,19S)-17-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126086394

Frequently Asked Questions

What is the IUPAC name of (15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 126155911) is (15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCOc1ccc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1OC.
What is the InChIKey of (15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is LPRPMAKKMWRDRG-JIIOCJRFSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-3-34-21-13-12-16(14-22(21)33-2)15-29-30-27(31)25-23-17-8-4-5-9-18(17)24(26(25)28(30)32)20-11-7-6-10-19(20)23/h4-15,23-26H,3H2,1-2H3/b29-15-/t23?,24?,25-,26+.
What are the key properties of (15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 452.51 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 126155911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).