12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

C23H24ClN5O — CID 70942364

IUPAC12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCCN1CCC(Oc2c(N)ncc3[nH]c4ncc(-c5ccccc5Cl)cc4c23)CC1
InChIInChI=1S/C23H24ClN5O/c1-2-29-9-7-15(8-10-29)30-21-20-17-11-14(16-5-3-4-6-18(16)24)12-27-23(17)28-19(20)13-26-22(21)25/h3-6,11-13,15H,2,7-10H2,1H3,(H2,25,26)(H,27,28)
InChIKeyILRSKNWEGWQGRF-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.88
Rot. Bonds4

About 12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (PubChem CID 70942364) has the molecular formula C23H24ClN5O and a molecular weight of 421.93 g/mol. Its IUPAC name is 12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.

Molecular Properties

Compound Name12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
PubChem CID70942364
Molecular FormulaC23H24ClN5O
Molecular Weight421.93 g/mol
Exact Mass421.17
IUPAC Name12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCCN1CCC(Oc2c(N)ncc3[nH]c4ncc(-c5ccccc5Cl)cc4c23)CC1
InChIInChI=1S/C23H24ClN5O/c1-2-29-9-7-15(8-10-29)30-21-20-17-11-14(16-5-3-4-6-18(16)24)12-27-23(17)28-19(20)13-26-22(21)25/h3-6,11-13,15H,2,7-10H2,1H3,(H2,25,26)(H,27,28)
InChIKeyILRSKNWEGWQGRF-UHFFFAOYSA-N
XLogP4.88
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The IUPAC name of 12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (CID 70942364) is 12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.
What is the SMILES notation for 12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The canonical SMILES for 12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is CCN1CCC(Oc2c(N)ncc3[nH]c4ncc(-c5ccccc5Cl)cc4c23)CC1.
What is the InChIKey of 12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The InChIKey is ILRSKNWEGWQGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O/c1-2-29-9-7-15(8-10-29)30-21-20-17-11-14(16-5-3-4-6-18(16)24)12-27-23(17)28-19(20)13-26-22(21)25/h3-6,11-13,15H,2,7-10H2,1H3,(H2,25,26)(H,27,28).
What are the key properties of 12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine has a molecular weight of 421.93 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is sourced from PubChem (CID 70942364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).