[5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol

C22H25ClN6O — CID 123242169

IUPAC[5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol
SMILESCNC(O)c1cc2c(ccc3nnc(C)n32)n1Cc1cc(Cl)cc(CN2CCC2)c1
InChIInChI=1S/C22H25ClN6O/c1-14-25-26-21-5-4-18-19(29(14)21)11-20(22(30)24-2)28(18)13-16-8-15(9-17(23)10-16)12-27-6-3-7-27/h4-5,8-11,22,24,30H,3,6-7,12-13H2,1-2H3
InChIKeyJPIFTWLHZGHDHL-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.11
Rot. Bonds6

About [5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol

[5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol (PubChem CID 123242169) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is [5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol.

Molecular Properties

Compound Name[5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol
PubChem CID123242169
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name[5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol
SMILESCNC(O)c1cc2c(ccc3nnc(C)n32)n1Cc1cc(Cl)cc(CN2CCC2)c1
InChIInChI=1S/C22H25ClN6O/c1-14-25-26-21-5-4-18-19(29(14)21)11-20(22(30)24-2)28(18)13-16-8-15(9-17(23)10-16)12-27-6-3-7-27/h4-5,8-11,22,24,30H,3,6-7,12-13H2,1-2H3
InChIKeyJPIFTWLHZGHDHL-UHFFFAOYSA-N
XLogP3.11
TPSA70.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol?
The IUPAC name of [5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol (CID 123242169) is [5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol.
What is the SMILES notation for [5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol?
The canonical SMILES for [5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol is CNC(O)c1cc2c(ccc3nnc(C)n32)n1Cc1cc(Cl)cc(CN2CCC2)c1.
What is the InChIKey of [5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol?
The InChIKey is JPIFTWLHZGHDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-14-25-26-21-5-4-18-19(29(14)21)11-20(22(30)24-2)28(18)13-16-8-15(9-17(23)10-16)12-27-6-3-7-27/h4-5,8-11,22,24,30H,3,6-7,12-13H2,1-2H3.
What are the key properties of [5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol?
[5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol has a molecular weight of 424.94 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol is sourced from PubChem (CID 123242169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).