propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene

C22H27N3O — CID 144871473

IUPACpropane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
SMILESCC(C)OC1Cc2ccccc2-c2n[nH]nc2-c2ccccc21.CCC
InChIInChI=1S/C19H19N3O.C3H8/c1-12(2)23-17-11-13-7-3-4-8-14(13)18-19(21-22-20-18)16-10-6-5-9-15(16)17;1-3-2/h3-10,12,17H,11H2,1-2H3,(H,20,21,22);3H2,1-2H3
InChIKeyJTXBBNHVCIHJDM-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.58
Rot. Bonds2

About propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene

propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene (PubChem CID 144871473) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene.

Molecular Properties

Compound Namepropane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
PubChem CID144871473
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Namepropane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
SMILESCC(C)OC1Cc2ccccc2-c2n[nH]nc2-c2ccccc21.CCC
InChIInChI=1S/C19H19N3O.C3H8/c1-12(2)23-17-11-13-7-3-4-8-14(13)18-19(21-22-20-18)16-10-6-5-9-15(16)17;1-3-2/h3-10,12,17H,11H2,1-2H3,(H,20,21,22);3H2,1-2H3
InChIKeyJTXBBNHVCIHJDM-UHFFFAOYSA-N
XLogP5.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene with MolForge

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Related Compounds

13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
CID 163639913
13-butan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
CID 156718937
butane;(2E)-3-butan-2-yl-10-propan-2-yloxytricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-amine;ethane;2-methylpropane
CID 163254609
5-methyl-14-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaene
CID 146253617
13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 58435576
14-ethoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 149336565
1-butan-2-yloxy-1,2-dihydroacenaphthylene;1-butan-2-yloxy-2,3-dihydro-1H-indene;9-butan-2-yloxy-9H-fluorene;1-(3-methylbutan-2-yloxy)-1,2-dihydroacenaphthylene;1-(3-methylbutan-2-yloxy)-2,3-dihydro-1H-indene;9-(3-methylbutan-2-yloxy)-9H-fluorene;1-propan-2-yloxy-1,2-dihydroacenaphthylene;1-propan-2-yloxy-2,3-dihydro-1H-indene
CID 160875056
1-propan-2-yloxy-1,4-dihydroisoquinoline
CID 175902260
(1R,2R)-2-iodo-1-propan-2-yloxy-2,3-dihydro-1H-indene
CID 101064195
1-propan-2-yloxy-1,2,3,4-tetrahydroisoquinoline
CID 66868044
13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 154625419
5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine
CID 166649921

Frequently Asked Questions

What is the IUPAC name of propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene?
The IUPAC name of propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene (CID 144871473) is propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene.
What is the SMILES notation for propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene?
The canonical SMILES for propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene is CC(C)OC1Cc2ccccc2-c2n[nH]nc2-c2ccccc21.CCC.
What is the InChIKey of propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene?
The InChIKey is JTXBBNHVCIHJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O.C3H8/c1-12(2)23-17-11-13-7-3-4-8-14(13)18-19(21-22-20-18)16-10-6-5-9-15(16)17;1-3-2/h3-10,12,17H,11H2,1-2H3,(H,20,21,22);3H2,1-2H3.
What are the key properties of propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene?
propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene has a molecular weight of 349.48 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene is sourced from PubChem (CID 144871473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).