9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene

C18H17N3 — CID 143710948

IUPAC9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene
SMILESCCCCc1nc2ccccc2c2cc[nH]c3ncc1c32
InChIInChI=1S/C18H17N3/c1-2-3-7-16-14-11-20-18-17(14)13(9-10-19-18)12-6-4-5-8-15(12)21-16/h4-6,8-11H,2-3,7H2,1H3,(H,19,20)
InChIKeyKPMJWQHKFPZXBM-UHFFFAOYSA-N
MW275.35 g/mol
LogP4.61
Rot. Bonds3

About 9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene

9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene (PubChem CID 143710948) has the molecular formula C18H17N3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene.

Molecular Properties

Compound Name9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene
PubChem CID143710948
Molecular FormulaC18H17N3
Molecular Weight275.35 g/mol
Exact Mass275.14
IUPAC Name9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene
SMILESCCCCc1nc2ccccc2c2cc[nH]c3ncc1c32
InChIInChI=1S/C18H17N3/c1-2-3-7-16-14-11-20-18-17(14)13(9-10-19-18)12-6-4-5-8-15(12)21-16/h4-6,8-11H,2-3,7H2,1H3,(H,19,20)
InChIKeyKPMJWQHKFPZXBM-UHFFFAOYSA-N
XLogP4.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene with MolForge

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Related Compounds

9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene
CID 90293002
2,3-dibutylquinoxaline
CID 14641798
4-ethyl-3H-pyrrolo[2,3-c]quinoline
CID 102294424
3-butyl-4-methylquinoline
CID 153439338
9-butylacridine
CID 606127
4-butyl-2-(6-methyl-2-pyridinyl)quinazoline
CID 67689396
4-chloro-2,3-didecylquinoline
CID 141080010
5-butyl-N,N-di(propan-2-yl)benzo[f][2,7]naphthyridine-4-carboxamide
CID 10021636
2-butyl-3-methylquinoline
CID 519104
4-butyl-3-methylquinoline
CID 153439340
(3-butylquinoxalin-2-yl)hydrazine
CID 119088343
4-pentyl-2-phenylquinazoline
CID 122226497

Frequently Asked Questions

What is the IUPAC name of 9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The IUPAC name of 9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene (CID 143710948) is 9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene.
What is the SMILES notation for 9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The canonical SMILES for 9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene is CCCCc1nc2ccccc2c2cc[nH]c3ncc1c32.
What is the InChIKey of 9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The InChIKey is KPMJWQHKFPZXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-2-3-7-16-14-11-20-18-17(14)13(9-10-19-18)12-6-4-5-8-15(12)21-16/h4-6,8-11H,2-3,7H2,1H3,(H,19,20).
What are the key properties of 9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene has a molecular weight of 275.35 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene is sourced from PubChem (CID 143710948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).