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

C29H27NO — CID 169027931

IUPAC12-(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
SMILESCn1c2ccccc2c2c3c(cc(C45CC6CC(CC(C6)C4)C5)c21)oc1ccccc13
InChIInChI=1S/C29H27NO/c1-30-23-8-4-2-6-20(23)27-26-21-7-3-5-9-24(21)31-25(26)13-22(28(27)30)29-14-17-10-18(15-29)12-19(11-17)16-29/h2-9,13,17-19H,10-12,14-16H2,1H3
InChIKeyZEHURTLLBMOIOP-UHFFFAOYSA-N
MW405.54 g/mol
LogP7.70
Rot. Bonds1

About 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

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 (PubChem CID 169027931) has the molecular formula C29H27NO and a molecular weight of 405.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID169027931
Molecular FormulaC29H27NO
Molecular Weight405.54 g/mol
Exact Mass405.21
IUPAC Name12-(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
SMILESCn1c2ccccc2c2c3c(cc(C45CC6CC(CC(C6)C4)C5)c21)oc1ccccc13
InChIInChI=1S/C29H27NO/c1-30-23-8-4-2-6-20(23)27-26-21-7-3-5-9-24(21)31-25(26)13-22(28(27)30)29-14-17-10-18(15-29)12-19(11-17)16-29/h2-9,13,17-19H,10-12,14-16H2,1H3
InChIKeyZEHURTLLBMOIOP-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 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 with MolForge

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Related Compounds

6-(1-adamantyl)-7-methyl-[1]benzofuro[2,3-b]carbazole
CID 169027749
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
10-(1-adamantyl)-20-oxa-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene
CID 59221820
2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole
CID 170105915
28,28-dimethyl-16-oxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.010,15.020,32.021,29.022,27]tritriaconta-2,4,6,8(33),9(17),10,12,14,18,20(32),21(29),22,24,26,30-pentadecaene
CID 146376463
9-[3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 159416306
N,N-bis[4-(1-adamantyl)phenyl]-11,12,12-trimethylindeno[2,1-a]carbazol-2-amine
CID 170543145
12-methyl-6-propan-2-yl-[1]benzofuro[3,2-a]carbazole
CID 169027952
3-dibenzofuran-1-yl-9-methylcarbazole
CID 137388254
3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 174097999
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
dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane
CID 158580850

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c2ccccc2c2c3c(cc(C45CC6CC(CC(C6)C4)C5)c21)oc1ccccc13.
What is the InChIKey of 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?
The InChIKey is ZEHURTLLBMOIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO/c1-30-23-8-4-2-6-20(23)27-26-21-7-3-5-9-24(21)31-25(26)13-22(28(27)30)29-14-17-10-18(15-29)12-19(11-17)16-29/h2-9,13,17-19H,10-12,14-16H2,1H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 169027931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).