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

C20H21N3 — CID 156718937

IUPAC13-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
SMILESCCC(C)C1Cc2ccccc2-c2n[nH]nc2-c2ccccc21
InChIInChI=1S/C20H21N3/c1-3-13(2)18-12-14-8-4-5-9-15(14)19-20(22-23-21-19)17-11-7-6-10-16(17)18/h4-11,13,18H,3,12H2,1-2H3,(H,21,22,23)
InChIKeyMKWJXZDDALKAPF-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.82
Rot. Bonds2

About 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

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 (PubChem CID 156718937) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID156718937
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name13-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
SMILESCCC(C)C1Cc2ccccc2-c2n[nH]nc2-c2ccccc21
InChIInChI=1S/C20H21N3/c1-3-13(2)18-12-14-8-4-5-9-15(14)19-20(22-23-21-19)17-11-7-6-10-16(17)18/h4-11,13,18H,3,12H2,1-2H3,(H,21,22,23)
InChIKeyMKWJXZDDALKAPF-UHFFFAOYSA-N
XLogP4.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
3-butan-2-yl-2,3-dihydroinden-1-one
CID 146549905
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
4-butan-2-yl-2-methyl-1,2,3,4-tetrahydroquinoline
CID 106780808
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
(1S,2S,4S)-4-[(2R)-butan-2-yl]-1,2-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 123233367
N-[(2R)-butan-2-yl]-2,3-dihydro-1H-inden-2-amine
CID 93092975
2-butan-2-yl-2,3-dihydro-1H-indole
CID 70399536
ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde
CID 172578737
4-butan-2-yl-1-hydroxy-1-methyl-3,4-dihydronaphthalen-2-one
CID 10728296
2-(1-fluorobutyl)-2,3-dihydroinden-1-one
CID 137380205

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C1Cc2ccccc2-c2n[nH]nc2-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is MKWJXZDDALKAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3/c1-3-13(2)18-12-14-8-4-5-9-15(14)19-20(22-23-21-19)17-11-7-6-10-16(17)18/h4-11,13,18H,3,12H2,1-2H3,(H,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 303.41 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156718937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).