8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one

C32H22N2O3 — CID 162406920

IUPAC8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one
SMILESCOc1ccc2c(c1)-c1nn(-c3ccccc3)c(-c3ccccc3)c1-c1cc(OC)ccc1-c1c-2c1=O
InChIInChI=1S/C32H22N2O3/c1-36-21-13-15-23-25(17-21)29-30(26-18-22(37-2)14-16-24(26)28-27(23)32(28)35)33-34(20-11-7-4-8-12-20)31(29)19-9-5-3-6-10-19/h3-18H,1-2H3
InChIKeyXRJNAPQLGGBCEG-UHFFFAOYSA-N
MW482.54 g/mol
LogP6.77
Rot. Bonds4

About 8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one

8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one (PubChem CID 162406920) has the molecular formula C32H22N2O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one.

Molecular Properties

Compound Name8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one
PubChem CID162406920
Molecular FormulaC32H22N2O3
Molecular Weight482.54 g/mol
Exact Mass482.16
IUPAC Name8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one
SMILESCOc1ccc2c(c1)-c1nn(-c3ccccc3)c(-c3ccccc3)c1-c1cc(OC)ccc1-c1c-2c1=O
InChIInChI=1S/C32H22N2O3/c1-36-21-13-15-23-25(17-21)29-30(26-18-22(37-2)14-16-24(26)28-27(23)32(28)35)33-34(20-11-7-4-8-12-20)31(29)19-9-5-3-6-10-19/h3-18H,1-2H3
InChIKeyXRJNAPQLGGBCEG-UHFFFAOYSA-N
XLogP6.77
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one?
The IUPAC name of 8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one (CID 162406920) is 8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one.
What is the SMILES notation for 8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one?
The canonical SMILES for 8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one is COc1ccc2c(c1)-c1nn(-c3ccccc3)c(-c3ccccc3)c1-c1cc(OC)ccc1-c1c-2c1=O.
What is the InChIKey of 8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one?
The InChIKey is XRJNAPQLGGBCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O3/c1-36-21-13-15-23-25(17-21)29-30(26-18-22(37-2)14-16-24(26)28-27(23)32(28)35)33-34(20-11-7-4-8-12-20)31(29)19-9-5-3-6-10-19/h3-18H,1-2H3.
What are the key properties of 8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one?
8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one has a molecular weight of 482.54 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,18-dimethoxy-13,14-diphenyl-12,13-diazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(16),2(4),5(10),6,8,11,14,17,19-nonaen-3-one is sourced from PubChem (CID 162406920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).