4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one

C28H20N2O — CID 13288715

IUPAC4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one
SMILESCc1ccc(Nc2ccc3nc4ccc(C)cc4c4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C28H20N2O/c1-16-7-10-18(11-8-16)29-24-14-13-23-26-25(21-15-17(2)9-12-22(21)30-23)19-5-3-4-6-20(19)28(31)27(24)26/h3-15,29H,1-2H3
InChIKeyHAYXEDDTLCXCDM-UHFFFAOYSA-N
MW400.48 g/mol
LogP6.96
Rot. Bonds2

About 4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one

4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one (PubChem CID 13288715) has the molecular formula C28H20N2O and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one.

Molecular Properties

Compound Name4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one
PubChem CID13288715
Molecular FormulaC28H20N2O
Molecular Weight400.48 g/mol
Exact Mass400.16
IUPAC Name4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one
SMILESCc1ccc(Nc2ccc3nc4ccc(C)cc4c4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C28H20N2O/c1-16-7-10-18(11-8-16)29-24-14-13-23-26-25(21-15-17(2)9-12-22(21)30-23)19-5-3-4-6-20(19)28(31)27(24)26/h3-15,29H,1-2H3
InChIKeyHAYXEDDTLCXCDM-UHFFFAOYSA-N
XLogP6.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one?
The IUPAC name of 4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one (CID 13288715) is 4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one.
What is the SMILES notation for 4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one?
The canonical SMILES for 4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one is Cc1ccc(Nc2ccc3nc4ccc(C)cc4c4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one?
The InChIKey is HAYXEDDTLCXCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O/c1-16-7-10-18(11-8-16)29-24-14-13-23-26-25(21-15-17(2)9-12-22(21)30-23)19-5-3-4-6-20(19)28(31)27(24)26/h3-15,29H,1-2H3.
What are the key properties of 4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one?
4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one has a molecular weight of 400.48 g/mol, XLogP of 6.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one is sourced from PubChem (CID 13288715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).