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

C19H12ClN5 — CID 171440257

IUPACN-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine
SMILESClc1cccc(Nc2nc3ccncc3c3[nH]c4ccncc4c23)c1
InChIInChI=1S/C19H12ClN5/c20-11-2-1-3-12(8-11)23-19-17-13-9-21-6-4-15(13)24-18(17)14-10-22-7-5-16(14)25-19/h1-10,24H,(H,23,25)
InChIKeyIOACHAHOVVGKPD-UHFFFAOYSA-N
MW345.79 g/mol
LogP5.06
Rot. Bonds2

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

N-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine (PubChem CID 171440257) has the molecular formula C19H12ClN5 and a molecular weight of 345.79 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine
PubChem CID171440257
Molecular FormulaC19H12ClN5
Molecular Weight345.79 g/mol
Exact Mass345.08
IUPAC NameN-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine
SMILESClc1cccc(Nc2nc3ccncc3c3[nH]c4ccncc4c23)c1
InChIInChI=1S/C19H12ClN5/c20-11-2-1-3-12(8-11)23-19-17-13-9-21-6-4-15(13)24-18(17)14-10-22-7-5-16(14)25-19/h1-10,24H,(H,23,25)
InChIKeyIOACHAHOVVGKPD-UHFFFAOYSA-N
XLogP5.06
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.79
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine
CID 171440251
4-(3-chloroanilino)-2H-pyrazolo[4,3-c][1,6]naphthyridine-3-carboxylic acid
CID 171740048
N-(3-chlorophenyl)pyrido[4,3-d]pyrimidin-4-amine
CID 22460895
1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethenol
CID 149488151
azanium 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 53241016
4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid
CID 160845537
2-N-(3-chlorophenyl)-4-N-phenylquinazoline-2,4-diamine
CID 46850879
6-N-(3-chlorophenyl)-4-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 19145427
N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide
CID 52934521
N-(3-chlorophenyl)-2,5,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 13498036
4-(3-methylanilino)-2H-pyrazolo[4,3-c][1,6]naphthyridine-3-carboxylic acid
CID 171740069
4-N-(3-chlorophenyl)-2-N-(1H-pyrazol-4-yl)quinazoline-2,4-diamine
CID 155562073

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine?
The IUPAC name of N-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine (CID 171440257) is N-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine.
What is the SMILES notation for N-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine?
The canonical SMILES for N-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine is Clc1cccc(Nc2nc3ccncc3c3[nH]c4ccncc4c23)c1.
What is the InChIKey of N-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine?
The InChIKey is IOACHAHOVVGKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5/c20-11-2-1-3-12(8-11)23-19-17-13-9-21-6-4-15(13)24-18(17)14-10-22-7-5-16(14)25-19/h1-10,24H,(H,23,25).
What are the key properties of N-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine?
N-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine has a molecular weight of 345.79 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine is sourced from PubChem (CID 171440257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).