3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene

C30H35NO — CID 170678886

IUPAC3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
SMILESCc1c(CC(C)C)c2c(c3oc4c(-c5ccccc5)nccc4c13)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H35NO/c1-18(2)17-22-19(3)23-21-13-16-31-26(20-11-9-8-10-12-20)27(21)32-28(23)25-24(22)29(4,5)14-15-30(25,6)7/h8-13,16,18H,14-15,17H2,1-7H3
InChIKeyXMXRRWUMSKOJPO-UHFFFAOYSA-N
MW425.62 g/mol
LogP8.50
Rot. Bonds3

About 3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene

3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (PubChem CID 170678886) has the molecular formula C30H35NO and a molecular weight of 425.62 g/mol. Its IUPAC name is 3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene.

Molecular Properties

Compound Name3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
PubChem CID170678886
Molecular FormulaC30H35NO
Molecular Weight425.62 g/mol
Exact Mass425.27
IUPAC Name3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
SMILESCc1c(CC(C)C)c2c(c3oc4c(-c5ccccc5)nccc4c13)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H35NO/c1-18(2)17-22-19(3)23-21-13-16-31-26(20-11-9-8-10-12-20)27(21)32-28(23)25-24(22)29(4,5)14-15-30(25,6)7/h8-13,16,18H,14-15,17H2,1-7H3
InChIKeyXMXRRWUMSKOJPO-UHFFFAOYSA-N
XLogP8.50
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene with MolForge

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Related Compounds

3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679304
8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170678829
4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170679055
9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 170678960
1-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-6,7-dihydro-[1]benzofuro[2,3-c]pyridine
CID 176812431
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]furo[2,3-c]pyridine
CID 171718251
4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
CID 170678790
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]furo[2,3-c]pyridine
CID 171718708
6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
CID 170545618
trimethyl-[1-[4-(2-methylpropyl)naphthalen-2-yl]-[1]benzofuro[2,3-c]pyridin-6-yl]germane
CID 166018585
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzofuran-5-yl]furo[3,2-c]pyridine
CID 171717754
15,15,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene
CID 170678582

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The IUPAC name of 3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (CID 170678886) is 3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene.
What is the SMILES notation for 3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The canonical SMILES for 3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is Cc1c(CC(C)C)c2c(c3oc4c(-c5ccccc5)nccc4c13)C(C)(C)CCC2(C)C.
What is the InChIKey of 3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The InChIKey is XMXRRWUMSKOJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO/c1-18(2)17-22-19(3)23-21-13-16-31-26(20-11-9-8-10-12-20)27(21)32-28(23)25-24(22)29(4,5)14-15-30(25,6)7/h8-13,16,18H,14-15,17H2,1-7H3.
What are the key properties of 3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene has a molecular weight of 425.62 g/mol, XLogP of 8.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is sourced from PubChem (CID 170678886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).