N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine

C19H14N6 — CID 171440220

IUPACN-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine
SMILESCc1cccc(Nc2nc3c(nc4ccncn43)c3cnccc23)c1
InChIInChI=1S/C19H14N6/c1-12-3-2-4-13(9-12)22-18-14-5-7-20-10-15(14)17-19(24-18)25-11-21-8-6-16(25)23-17/h2-11H,1H3,(H,22,24)
InChIKeyRVKZIAALOAQFON-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.88
Rot. Bonds2

About N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine

N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine (PubChem CID 171440220) has the molecular formula C19H14N6 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine
PubChem CID171440220
Molecular FormulaC19H14N6
Molecular Weight326.36 g/mol
Exact Mass326.13
IUPAC NameN-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine
SMILESCc1cccc(Nc2nc3c(nc4ccncn43)c3cnccc23)c1
InChIInChI=1S/C19H14N6/c1-12-3-2-4-13(9-12)22-18-14-5-7-20-10-15(14)17-19(24-18)25-11-21-8-6-16(25)23-17/h2-11H,1H3,(H,22,24)
InChIKeyRVKZIAALOAQFON-UHFFFAOYSA-N
XLogP3.88
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine with MolForge

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Related Compounds

8-(3-methylanilino)-2,4,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
CID 171726252
N,N-dimethyl-3-(5,9,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-ylamino)benzamide
CID 170687365
N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide
CID 170925128
3-methyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 58328545
4-(3-methylanilino)-2H-pyrazolo[4,3-c][1,6]naphthyridine-3-carboxylic acid
CID 171740069
5-bromo-2-methyl-N-(3-methylphenyl)pyrimidin-4-amine
CID 142898848
2-N-(3-methylphenyl)-4-N-phenylquinazoline-2,4-diamine
CID 71690518
4-methyl-N-(3-methylphenyl)pyrimidin-2-amine
CID 12817737
N-(3-methylphenyl)-8-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
CID 56846717
4,6-difluoro-N-(3-methylphenyl)pyrimidin-2-amine
CID 613301
4-(3-methylanilino)pyridine-3-carboxamide
CID 69304920
4-N-(4-chlorophenyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 71095075

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine?
The IUPAC name of N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine (CID 171440220) is N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine.
What is the SMILES notation for N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine?
The canonical SMILES for N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine is Cc1cccc(Nc2nc3c(nc4ccncn43)c3cnccc23)c1.
What is the InChIKey of N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine?
The InChIKey is RVKZIAALOAQFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6/c1-12-3-2-4-13(9-12)22-18-14-5-7-20-10-15(14)17-19(24-18)25-11-21-8-6-16(25)23-17/h2-11H,1H3,(H,22,24).
What are the key properties of N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine?
N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine has a molecular weight of 326.36 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine is sourced from PubChem (CID 171440220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).