12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

C29H24N2O — CID 168816319

IUPAC12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESCC(C)(C)Cc1cccc2c(-c3ncnc4oc5c6ccccc6ccc5c34)cccc12
InChIInChI=1S/C29H24N2O/c1-29(2,3)16-19-9-6-12-22-20(19)11-7-13-23(22)26-25-24-15-14-18-8-4-5-10-21(18)27(24)32-28(25)31-17-30-26/h4-15,17H,16H2,1-3H3
InChIKeyQESQXYBCIOLAEF-UHFFFAOYSA-N
MW416.52 g/mol
LogP7.94
Rot. Bonds2

About 12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (PubChem CID 168816319) has the molecular formula C29H24N2O and a molecular weight of 416.52 g/mol. Its IUPAC name is 12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

Molecular Properties

Compound Name12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
PubChem CID168816319
Molecular FormulaC29H24N2O
Molecular Weight416.52 g/mol
Exact Mass416.19
IUPAC Name12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESCC(C)(C)Cc1cccc2c(-c3ncnc4oc5c6ccccc6ccc5c34)cccc12
InChIInChI=1S/C29H24N2O/c1-29(2,3)16-19-9-6-12-22-20(19)11-7-13-23(22)26-25-24-15-14-18-8-4-5-10-21(18)27(24)32-28(25)31-17-30-26/h4-15,17H,16H2,1-3H3
InChIKeyQESQXYBCIOLAEF-UHFFFAOYSA-N
XLogP7.94
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene with MolForge

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Related Compounds

15-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17,17-dimethyl-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816950
12-(4,5,7-trimethylnaphthalen-2-yl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816751
2-(2,2-dimethylpropyl)-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 168816437
12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
CID 168816142
1-(2,2-dimethylpropyl)naphthalene;methane
CID 145304916
16-(4-propan-2-ylnaphthalen-1-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 168816413
4,5-bis(2,2-dimethylpropyl)-2-(6-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridine
CID 158736294
8-(2,2-dimethylpropyl)-17,17-dimethyl-12-naphthalen-2-yl-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816710
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168816261
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;12-[4-(2-methylpropyl)-1H-naphthalen-1-id-2-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816897
3,9-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 170940079
14,20-bis(2,2-dimethylpropyl)-16-oxa-28-azaheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene
CID 170658422

Frequently Asked Questions

What is the IUPAC name of 12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The IUPAC name of 12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (CID 168816319) is 12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.
What is the SMILES notation for 12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The canonical SMILES for 12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is CC(C)(C)Cc1cccc2c(-c3ncnc4oc5c6ccccc6ccc5c34)cccc12.
What is the InChIKey of 12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The InChIKey is QESQXYBCIOLAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O/c1-29(2,3)16-19-9-6-12-22-20(19)11-7-13-23(22)26-25-24-15-14-18-8-4-5-10-21(18)27(24)32-28(25)31-17-30-26/h4-15,17H,16H2,1-3H3.
What are the key properties of 12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene has a molecular weight of 416.52 g/mol, XLogP of 7.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is sourced from PubChem (CID 168816319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).