4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

C17H17N5 — CID 58901618

IUPAC4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESCCCCc1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2
InChIInChI=1S/C17H17N5/c1-2-3-6-14-21-15-11-7-9-18-10-13(11)20-17-12(16(15)22-14)5-4-8-19-17/h4-5,7-10H,2-3,6H2,1H3,(H,19,20)(H,21,22)
InChIKeyVSCNMSVOWCUILK-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.93
Rot. Bonds3

About 4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (PubChem CID 58901618) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is 4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.

Molecular Properties

Compound Name4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
PubChem CID58901618
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC Name4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESCCCCc1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2
InChIInChI=1S/C17H17N5/c1-2-3-6-14-21-15-11-7-9-18-10-13(11)20-17-12(16(15)22-14)5-4-8-19-17/h4-5,7-10H,2-3,6H2,1H3,(H,19,20)(H,21,22)
InChIKeyVSCNMSVOWCUILK-UHFFFAOYSA-N
XLogP3.93
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene with MolForge

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Related Compounds

4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
CID 66887044
4-(2-methoxy-3-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
CID 66887159
4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
CID 66886628
4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
CID 66887264
16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene
CID 66886691
3-chloro-5-ethylsulfanyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile
CID 87196304
3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile
CID 68982201
5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile
CID 67357943
N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine
CID 46929192
bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
CID 159944308
4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)
CID 160921115
2-butyl-4,5-diphenyl-1H-imidazole
CID 14710025

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The IUPAC name of 4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (CID 58901618) is 4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.
What is the SMILES notation for 4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The canonical SMILES for 4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is CCCCc1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2.
What is the InChIKey of 4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The InChIKey is VSCNMSVOWCUILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5/c1-2-3-6-14-21-15-11-7-9-18-10-13(11)20-17-12(16(15)22-14)5-4-8-19-17/h4-5,7-10H,2-3,6H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene has a molecular weight of 291.36 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is sourced from PubChem (CID 58901618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).