15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane

C29H31NO — CID 144559182

IUPAC15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane
SMILESCC.CN1c2cc3ccccc3c(C3CCCCC3)c2Oc2ccc3ccccc3c21
InChIInChI=1S/C27H25NO.C2H6/c1-28-23-17-20-12-6-7-13-21(20)25(19-10-3-2-4-11-19)27(23)29-24-16-15-18-9-5-8-14-22(18)26(24)28;1-2/h5-9,12-17,19H,2-4,10-11H2,1H3;1-2H3
InChIKeyWMDOYBHTUWWPQL-UHFFFAOYSA-N
MW409.57 g/mol
LogP8.94
Rot. Bonds1

About 15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane

15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane (PubChem CID 144559182) has the molecular formula C29H31NO and a molecular weight of 409.57 g/mol. Its IUPAC name is 15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane.

Molecular Properties

Compound Name15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane
PubChem CID144559182
Molecular FormulaC29H31NO
Molecular Weight409.57 g/mol
Exact Mass409.24
IUPAC Name15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane
SMILESCC.CN1c2cc3ccccc3c(C3CCCCC3)c2Oc2ccc3ccccc3c21
InChIInChI=1S/C27H25NO.C2H6/c1-28-23-17-20-12-6-7-13-21(20)25(19-10-3-2-4-11-19)27(23)29-24-16-15-18-9-5-8-14-22(18)26(24)28;1-2/h5-9,12-17,19H,2-4,10-11H2,1H3;1-2H3
InChIKeyWMDOYBHTUWWPQL-UHFFFAOYSA-N
XLogP8.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane with MolForge

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Related Compounds

2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 58185057
1-cyclohexyl-2-(1-methylcycloprop-2-en-1-yl)naphthalene
CID 163489570
3-cyclopentylphenanthrene
CID 173264329
2,13,13-trimethyl-2-aza-13-silapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene
CID 58185036
(2S,9S)-10-oxatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),12,14,16,18-pentaene
CID 11482165
(1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione
CID 132545903
1-cyclohexylnaphthalene-2-sulfonate
CID 18989047
13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 59572331
9-(4-cyclohexyl-3-methylnaphthalen-2-yl)-9H-fluorene
CID 87492539
ethane;18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene;18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.010,15.020,25]heptacosa-1(19),2,4,6,8,10,12,14,16,20,22,24,26-tridecaene;18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.010,15.021,26]heptacosa-1(27),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene;18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.011,16.020,25]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene
CID 161040353
1-(3-cyclohexylindol-1-yl)naphthalen-2-ol
CID 164854012
2-(1-methyl-2,3-dihydrobenzo[f][1,4]benzoxazin-2-yl)ethanamine
CID 84630321

Frequently Asked Questions

What is the IUPAC name of 15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane?
The IUPAC name of 15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane (CID 144559182) is 15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane.
What is the SMILES notation for 15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane?
The canonical SMILES for 15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane is CC.CN1c2cc3ccccc3c(C3CCCCC3)c2Oc2ccc3ccccc3c21.
What is the InChIKey of 15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane?
The InChIKey is WMDOYBHTUWWPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO.C2H6/c1-28-23-17-20-12-6-7-13-21(20)25(19-10-3-2-4-11-19)27(23)29-24-16-15-18-9-5-8-14-22(18)26(24)28;1-2/h5-9,12-17,19H,2-4,10-11H2,1H3;1-2H3.
What are the key properties of 15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane?
15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane has a molecular weight of 409.57 g/mol, XLogP of 8.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-cyclohexyl-2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;ethane is sourced from PubChem (CID 144559182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).