17-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C27H23N3O2 — CID 118796982

IUPAC17-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCN(C)c1ccc(/C=N\N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C27H23N3O2/c1-29(2)17-13-11-16(12-14-17)15-28-30-26(31)24-22-18-7-3-4-8-19(18)23(25(24)27(30)32)21-10-6-5-9-20(21)22/h3-15,22-25H,1-2H3/b28-15-
InChIKeyBIMUHXBKVWHZMO-MBTHVWNTSA-N
MW421.50 g/mol
LogP3.98
Rot. Bonds3

About 17-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-[(Z)-[4-(dimethylamino)phenyl]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 118796982) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 17-[(Z)-[4-(dimethylamino)phenyl]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 Name17-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID118796982
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name17-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCN(C)c1ccc(/C=N\N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C27H23N3O2/c1-29(2)17-13-11-16(12-14-17)15-28-30-26(31)24-22-18-7-3-4-8-19(18)23(25(24)27(30)32)21-10-6-5-9-20(21)22/h3-15,22-25H,1-2H3/b28-15-
InChIKeyBIMUHXBKVWHZMO-MBTHVWNTSA-N
XLogP3.98
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[(Z)-[4-(dimethylamino)phenyl]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 17-[(Z)-[4-(dimethylamino)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 118796982) is 17-[(Z)-[4-(dimethylamino)phenyl]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 17-[(Z)-[4-(dimethylamino)phenyl]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 17-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CN(C)c1ccc(/C=N\N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1.
What is the InChIKey of 17-[(Z)-[4-(dimethylamino)phenyl]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 BIMUHXBKVWHZMO-MBTHVWNTSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-29(2)17-13-11-16(12-14-17)15-28-30-26(31)24-22-18-7-3-4-8-19(18)23(25(24)27(30)32)21-10-6-5-9-20(21)22/h3-15,22-25H,1-2H3/b28-15-.
What are the key properties of 17-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-[(Z)-[4-(dimethylamino)phenyl]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 421.50 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(Z)-[4-(dimethylamino)phenyl]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 118796982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).