4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol

C40H34N3O2+ — CID 162494110

IUPAC4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol
SMILESCC(C)(C)c1cc(Oc2nc3[n+](c4ccccc24)C(C)(C)c2cccc4ccc(O)c-3c24)cc(-c2nccc3ccccc23)c1
InChIInChI=1S/C40H33N3O2/c1-39(2,3)27-21-26(36-29-13-7-6-11-24(29)19-20-41-36)22-28(23-27)45-38-30-14-8-9-16-32(30)43-37(42-38)35-33(44)18-17-25-12-10-15-31(34(25)35)40(43,4)5/h6-23H,1-5H3/p+1
InChIKeyOZGDPVPDBZGLSL-UHFFFAOYSA-O
MW588.73 g/mol
LogP9.45
Rot. Bonds3

About 4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol

4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol (PubChem CID 162494110) has the molecular formula C40H34N3O2+ and a molecular weight of 588.73 g/mol. Its IUPAC name is 4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol.

Molecular Properties

Compound Name4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol
PubChem CID162494110
Molecular FormulaC40H34N3O2+
Molecular Weight588.73 g/mol
Exact Mass588.26
IUPAC Name4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol
SMILESCC(C)(C)c1cc(Oc2nc3[n+](c4ccccc24)C(C)(C)c2cccc4ccc(O)c-3c24)cc(-c2nccc3ccccc23)c1
InChIInChI=1S/C40H33N3O2/c1-39(2,3)27-21-26(36-29-13-7-6-11-24(29)19-20-41-36)22-28(23-27)45-38-30-14-8-9-16-32(30)43-37(42-38)35-33(44)18-17-25-12-10-15-31(34(25)35)40(43,4)5/h6-23H,1-5H3/p+1
InChIKeyOZGDPVPDBZGLSL-UHFFFAOYSA-O
XLogP9.45
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol with MolForge

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Related Compounds

1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline
CID 153428960
1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline
CID 153429141
1-(3-tert-butyl-5-methylphenoxy)isoquinoline
CID 153460811
1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline
CID 153428819
6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene
CID 171417966
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136
1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]phenyl]isoquinoline
CID 59512966
2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol
CID 153280266
2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153421001
1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium
CID 170393501
16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol
CID 176845239
3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline
CID 153428756

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol?
The IUPAC name of 4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol (CID 162494110) is 4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol.
What is the SMILES notation for 4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol?
The canonical SMILES for 4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol is CC(C)(C)c1cc(Oc2nc3[n+](c4ccccc24)C(C)(C)c2cccc4ccc(O)c-3c24)cc(-c2nccc3ccccc23)c1.
What is the InChIKey of 4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol?
The InChIKey is OZGDPVPDBZGLSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H33N3O2/c1-39(2,3)27-21-26(36-29-13-7-6-11-24(29)19-20-41-36)22-28(23-27)45-38-30-14-8-9-16-32(30)43-37(42-38)35-33(44)18-17-25-12-10-15-31(34(25)35)40(43,4)5/h6-23H,1-5H3/p+1.
What are the key properties of 4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol?
4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol has a molecular weight of 588.73 g/mol, XLogP of 9.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol is sourced from PubChem (CID 162494110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).