3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C19H18ClN5O — CID 118736439

IUPAC3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1nc2ccncc2n2c(-c3cc(COC(C)C)ccc3Cl)nnc12
InChIInChI=1S/C19H18ClN5O/c1-11(2)26-10-13-4-5-15(20)14(8-13)19-24-23-18-12(3)22-16-6-7-21-9-17(16)25(18)19/h4-9,11H,10H2,1-3H3
InChIKeyCTYOOSCTADWWDM-UHFFFAOYSA-N
MW367.84 g/mol
LogP4.23
Rot. Bonds4

About 3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 118736439) has the molecular formula C19H18ClN5O and a molecular weight of 367.84 g/mol. Its IUPAC name is 3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID118736439
Molecular FormulaC19H18ClN5O
Molecular Weight367.84 g/mol
Exact Mass367.12
IUPAC Name3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1nc2ccncc2n2c(-c3cc(COC(C)C)ccc3Cl)nnc12
InChIInChI=1S/C19H18ClN5O/c1-11(2)26-10-13-4-5-15(20)14(8-13)19-24-23-18-12(3)22-16-6-7-21-9-17(16)25(18)19/h4-9,11H,10H2,1-3H3
InChIKeyCTYOOSCTADWWDM-UHFFFAOYSA-N
XLogP4.23
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 118736439) is 3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1nc2ccncc2n2c(-c3cc(COC(C)C)ccc3Cl)nnc12.
What is the InChIKey of 3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is CTYOOSCTADWWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O/c1-11(2)26-10-13-4-5-15(20)14(8-13)19-24-23-18-12(3)22-16-6-7-21-9-17(16)25(18)19/h4-9,11H,10H2,1-3H3.
What are the key properties of 3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 367.84 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(propan-2-yloxymethyl)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 118736439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).