13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one

C28H29N3O — CID 177433849

IUPAC13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one
SMILESCN(C)c1ccc(C2C(=O)N3CCc4ccccc4C3N3CCc4ccccc4C23)cc1
InChIInChI=1S/C28H29N3O/c1-29(2)22-13-11-21(12-14-22)25-26-23-9-5-3-7-19(23)15-17-30(26)27-24-10-6-4-8-20(24)16-18-31(27)28(25)32/h3-14,25-27H,15-18H2,1-2H3
InChIKeyZXOCTWXJKOXVRO-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.53
Rot. Bonds2

About 13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one

13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one (PubChem CID 177433849) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is 13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one.

Molecular Properties

Compound Name13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one
PubChem CID177433849
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one
SMILESCN(C)c1ccc(C2C(=O)N3CCc4ccccc4C3N3CCc4ccccc4C23)cc1
InChIInChI=1S/C28H29N3O/c1-29(2)22-13-11-21(12-14-22)25-26-23-9-5-3-7-19(23)15-17-30(26)27-24-10-6-4-8-20(24)16-18-31(27)28(25)32/h3-14,25-27H,15-18H2,1-2H3
InChIKeyZXOCTWXJKOXVRO-UHFFFAOYSA-N
XLogP4.53
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one?
The IUPAC name of 13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one (CID 177433849) is 13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one.
What is the SMILES notation for 13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one?
The canonical SMILES for 13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one is CN(C)c1ccc(C2C(=O)N3CCc4ccccc4C3N3CCc4ccccc4C23)cc1.
What is the InChIKey of 13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one?
The InChIKey is ZXOCTWXJKOXVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O/c1-29(2)22-13-11-21(12-14-22)25-26-23-9-5-3-7-19(23)15-17-30(26)27-24-10-6-4-8-20(24)16-18-31(27)28(25)32/h3-14,25-27H,15-18H2,1-2H3.
What are the key properties of 13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one?
13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one has a molecular weight of 423.56 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one is sourced from PubChem (CID 177433849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).