7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C29H27NO — CID 169027953

IUPAC7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESCn1c2ccccc2c2c3c(ccc21)oc1c(C24CC5CC(CC(C5)C2)C4)cccc13
InChIInChI=1S/C29H27NO/c1-30-23-8-3-2-5-20(23)26-24(30)9-10-25-27(26)21-6-4-7-22(28(21)31-25)29-14-17-11-18(15-29)13-19(12-17)16-29/h2-10,17-19H,11-16H2,1H3
InChIKeyCSWUKJJSWODBNL-UHFFFAOYSA-N
MW405.54 g/mol
LogP7.70
Rot. Bonds1

About 7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 169027953) has the molecular formula C29H27NO and a molecular weight of 405.54 g/mol. Its IUPAC name is 7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

Compound Name7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
PubChem CID169027953
Molecular FormulaC29H27NO
Molecular Weight405.54 g/mol
Exact Mass405.21
IUPAC Name7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESCn1c2ccccc2c2c3c(ccc21)oc1c(C24CC5CC(CC(C5)C2)C4)cccc13
InChIInChI=1S/C29H27NO/c1-30-23-8-3-2-5-20(23)26-24(30)9-10-25-27(26)21-6-4-7-22(28(21)31-25)29-14-17-11-18(15-29)13-19(12-17)16-29/h2-10,17-19H,11-16H2,1H3
InChIKeyCSWUKJJSWODBNL-UHFFFAOYSA-N
XLogP7.70
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene with MolForge

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Related Compounds

12-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169027931
9-methyl-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 166026537
6-(1-adamantyl)-7-methyl-[1]benzofuro[2,3-b]carbazole
CID 169027749
15-methyl-20-phenyl-10-oxa-15,20-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene
CID 148942813
4-(3-hydroxy-9-methylcarbazol-4-yl)-9-methylcarbazol-3-ol
CID 169016358
(3R,4S)-3-bromo-2,2,7-trimethyl-3,4-dihydropyrano[3,2-c]carbazol-4-ol
CID 134836453
2,6-bis(1-adamantyl)phenol
CID 14169592
29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene
CID 163436695
2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole
CID 170105915
2-(1-adamantyl)-6-tert-butyldibenzofuran
CID 170924887
N-cyclohexyl-9-methylcarbazol-4-amine
CID 135060643
3-methyl-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 166026678

Frequently Asked Questions

What is the IUPAC name of 7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The IUPAC name of 7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 169027953) is 7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.
What is the SMILES notation for 7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The canonical SMILES for 7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is Cn1c2ccccc2c2c3c(ccc21)oc1c(C24CC5CC(CC(C5)C2)C4)cccc13.
What is the InChIKey of 7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The InChIKey is CSWUKJJSWODBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO/c1-30-23-8-3-2-5-20(23)26-24(30)9-10-25-27(26)21-6-4-7-22(28(21)31-25)29-14-17-11-18(15-29)13-19(12-17)16-29/h2-10,17-19H,11-16H2,1H3.
What are the key properties of 7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 405.54 g/mol, XLogP of 7.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 169027953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).