1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one

C41H49NO — CID 169156754

IUPAC1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one
SMILESCC12CCC(C)(CC1)c1cc3c(cc1C2=O)[nH]c1ccc(-c2c4c(cc5c2C(C)(C)CC5(C)C)C(C)(C)CC4(C)C)cc13
InChIInChI=1S/C41H49NO/c1-36(2)21-38(5,6)33-28(36)20-29-34(39(7,8)22-37(29,3)4)32(33)23-11-12-30-24(17-23)25-18-27-26(19-31(25)42-30)35(43)41(10)15-13-40(27,9)14-16-41/h11-12,17-20,42H,13-16,21-22H2,1-10H3
InChIKeyGSKZDVAVBUVBPM-UHFFFAOYSA-N
MW571.85 g/mol
LogP10.94
Rot. Bonds1

About 1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one

1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one (PubChem CID 169156754) has the molecular formula C41H49NO and a molecular weight of 571.85 g/mol. Its IUPAC name is 1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one.

Molecular Properties

Compound Name1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one
PubChem CID169156754
Molecular FormulaC41H49NO
Molecular Weight571.85 g/mol
Exact Mass571.38
IUPAC Name1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one
SMILESCC12CCC(C)(CC1)c1cc3c(cc1C2=O)[nH]c1ccc(-c2c4c(cc5c2C(C)(C)CC5(C)C)C(C)(C)CC4(C)C)cc13
InChIInChI=1S/C41H49NO/c1-36(2)21-38(5,6)33-28(36)20-29-34(39(7,8)22-37(29,3)4)32(33)23-11-12-30-24(17-23)25-18-27-26(19-31(25)42-30)35(43)41(10)15-13-40(27,9)14-16-41/h11-12,17-20,42H,13-16,21-22H2,1-10H3
InChIKeyGSKZDVAVBUVBPM-UHFFFAOYSA-N
XLogP10.94
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.85
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
The IUPAC name of 1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one (CID 169156754) is 1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one.
What is the SMILES notation for 1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
The canonical SMILES for 1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one is CC12CCC(C)(CC1)c1cc3c(cc1C2=O)[nH]c1ccc(-c2c4c(cc5c2C(C)(C)CC5(C)C)C(C)(C)CC4(C)C)cc13.
What is the InChIKey of 1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
The InChIKey is GSKZDVAVBUVBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49NO/c1-36(2)21-38(5,6)33-28(36)20-29-34(39(7,8)22-37(29,3)4)32(33)23-11-12-30-24(17-23)25-18-27-26(19-31(25)42-30)35(43)41(10)15-13-40(27,9)14-16-41/h11-12,17-20,42H,13-16,21-22H2,1-10H3.
What are the key properties of 1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one has a molecular weight of 571.85 g/mol, XLogP of 10.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,16-dimethyl-7-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one is sourced from PubChem (CID 169156754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).