13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine

C21H26ClN3 — CID 18715257

IUPAC13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine
SMILESCN1CCC(C2(C)c3ccc(Cl)cc3CCc3cc(N)cnc32)CC1
InChIInChI=1S/C21H26ClN3/c1-21(16-7-9-25(2)10-8-16)19-6-5-17(22)11-14(19)3-4-15-12-18(23)13-24-20(15)21/h5-6,11-13,16H,3-4,7-10,23H2,1-2H3
InChIKeyHWBWCYBRXUOZSH-UHFFFAOYSA-N
MW355.91 g/mol
LogP4.06
Rot. Bonds1

About 13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine

13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine (PubChem CID 18715257) has the molecular formula C21H26ClN3 and a molecular weight of 355.91 g/mol. Its IUPAC name is 13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine.

Molecular Properties

Compound Name13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine
PubChem CID18715257
Molecular FormulaC21H26ClN3
Molecular Weight355.91 g/mol
Exact Mass355.18
IUPAC Name13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine
SMILESCN1CCC(C2(C)c3ccc(Cl)cc3CCc3cc(N)cnc32)CC1
InChIInChI=1S/C21H26ClN3/c1-21(16-7-9-25(2)10-8-16)19-6-5-17(22)11-14(19)3-4-15-12-18(23)13-24-20(15)21/h5-6,11-13,16H,3-4,7-10,23H2,1-2H3
InChIKeyHWBWCYBRXUOZSH-UHFFFAOYSA-N
XLogP4.06
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine?
The IUPAC name of 13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine (CID 18715257) is 13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine.
What is the SMILES notation for 13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine?
The canonical SMILES for 13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine is CN1CCC(C2(C)c3ccc(Cl)cc3CCc3cc(N)cnc32)CC1.
What is the InChIKey of 13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine?
The InChIKey is HWBWCYBRXUOZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3/c1-21(16-7-9-25(2)10-8-16)19-6-5-17(22)11-14(19)3-4-15-12-18(23)13-24-20(15)21/h5-6,11-13,16H,3-4,7-10,23H2,1-2H3.
What are the key properties of 13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine?
13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine has a molecular weight of 355.91 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-amine is sourced from PubChem (CID 18715257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).