10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene

C15H19ClN6 — CID 87423073

IUPAC10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene
SMILESCCC12CCCCCN1c1nc(Cl)ncc1-n1c(C)nnc12
InChIInChI=1S/C15H19ClN6/c1-3-15-7-5-4-6-8-21(15)12-11(9-17-14(16)18-12)22-10(2)19-20-13(15)22/h9H,3-8H2,1-2H3
InChIKeyJPMJMDKUUZQOQT-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.02
Rot. Bonds1

About 10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene

10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene (PubChem CID 87423073) has the molecular formula C15H19ClN6 and a molecular weight of 318.81 g/mol. Its IUPAC name is 10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene.

Molecular Properties

Compound Name10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene
PubChem CID87423073
Molecular FormulaC15H19ClN6
Molecular Weight318.81 g/mol
Exact Mass318.14
IUPAC Name10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene
SMILESCCC12CCCCCN1c1nc(Cl)ncc1-n1c(C)nnc12
InChIInChI=1S/C15H19ClN6/c1-3-15-7-5-4-6-8-21(15)12-11(9-17-14(16)18-12)22-10(2)19-20-13(15)22/h9H,3-8H2,1-2H3
InChIKeyJPMJMDKUUZQOQT-UHFFFAOYSA-N
XLogP3.02
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene with MolForge

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Related Compounds

(R)-7-chloro-5-((R)-3,3-difluorocyclopentyl)-4-ethyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridine
CID 86658723
(4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223238
7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223240
(4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223284
7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223285
7-chloro-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223301
(4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223307
7-Chloro-4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine
CID 87223308
7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223309
7-Chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine
CID 87223310
7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223324
(4R)-7-chloro-5-(3,3-difluorocyclopentyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223330

Frequently Asked Questions

What is the IUPAC name of 10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene?
The IUPAC name of 10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene (CID 87423073) is 10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene.
What is the SMILES notation for 10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene?
The canonical SMILES for 10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene is CCC12CCCCCN1c1nc(Cl)ncc1-n1c(C)nnc12.
What is the InChIKey of 10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene?
The InChIKey is JPMJMDKUUZQOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN6/c1-3-15-7-5-4-6-8-21(15)12-11(9-17-14(16)18-12)22-10(2)19-20-13(15)22/h9H,3-8H2,1-2H3.
What are the key properties of 10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene?
10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene has a molecular weight of 318.81 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-1-ethyl-5-methyl-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene is sourced from PubChem (CID 87423073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).