ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene

C26H31NO — CID 145398962

IUPACethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene
SMILESCC.CC.c1ccc2c3c(ccc2c1)OCCCCn1c-3cc2ccccc21
InChIInChI=1S/C22H19NO.2C2H6/c1-3-9-18-16(7-1)11-12-21-22(18)20-15-17-8-2-4-10-19(17)23(20)13-5-6-14-24-21;2*1-2/h1-4,7-12,15H,5-6,13-14H2;2*1-2H3
InChIKeyXPHMDDJGLGDOME-UHFFFAOYSA-N
MW373.54 g/mol
LogP7.69
Rot. Bonds

About ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene

ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene (PubChem CID 145398962) has the molecular formula C26H31NO and a molecular weight of 373.54 g/mol. Its IUPAC name is ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene.

Molecular Properties

Compound Nameethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene
PubChem CID145398962
Molecular FormulaC26H31NO
Molecular Weight373.54 g/mol
Exact Mass373.24
IUPAC Nameethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene
SMILESCC.CC.c1ccc2c3c(ccc2c1)OCCCCn1c-3cc2ccccc21
InChIInChI=1S/C22H19NO.2C2H6/c1-3-9-18-16(7-1)11-12-21-22(18)20-15-17-8-2-4-10-19(17)23(20)13-5-6-14-24-21;2*1-2/h1-4,7-12,15H,5-6,13-14H2;2*1-2H3
InChIKeyXPHMDDJGLGDOME-UHFFFAOYSA-N
XLogP7.69
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene with MolForge

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Related Compounds

10-iodo-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene
CID 170897008
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
14,14-dimethyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 59790961
CID 89119170
CID 89119170
2-methyl-1-(2,3,4,5-tetrahydro-[1,3]oxazepino[3,2-a]indol-11-yl)propan-1-one
CID 118442257
6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene
CID 71614401
6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene
CID 102160077
1,2-dihydropyrrolo[1,2-a]indol-3-one
CID 10559092
1-methyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole
CID 139261397
14-propan-2-yl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 130249976
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-amine
CID 139362841
13,13-ditert-butyl-12,14-dioxa-13-silapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 86213074

Frequently Asked Questions

What is the IUPAC name of ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene?
The IUPAC name of ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene (CID 145398962) is ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene.
What is the SMILES notation for ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene?
The canonical SMILES for ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene is CC.CC.c1ccc2c3c(ccc2c1)OCCCCn1c-3cc2ccccc21.
What is the InChIKey of ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene?
The InChIKey is XPHMDDJGLGDOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO.2C2H6/c1-3-9-18-16(7-1)11-12-21-22(18)20-15-17-8-2-4-10-19(17)23(20)13-5-6-14-24-21;2*1-2/h1-4,7-12,15H,5-6,13-14H2;2*1-2H3.
What are the key properties of ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene?
ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene has a molecular weight of 373.54 g/mol, XLogP of 7.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene is sourced from PubChem (CID 145398962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).