(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride

C23H36Cl2N2 — CID 45260329

IUPAC(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride
SMILESC[C@H]1C2Cc3ccc(N4CCCCC4)cc3[C@@]1(C)CCN2CC1CC1.Cl.Cl
InChIInChI=1S/C23H34N2.2ClH/c1-17-22-14-19-8-9-20(24-11-4-3-5-12-24)15-21(19)23(17,2)10-13-25(22)16-18-6-7-18;;/h8-9,15,17-18,22H,3-7,10-14,16H2,1-2H3;2*1H/t17-,22?,23-;;/m0../s1
InChIKeyNSSAATCTRDHKKP-AOELJDQBSA-N
MW411.46 g/mol
LogP5.45
Rot. Bonds3

About (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride

(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride (PubChem CID 45260329) has the molecular formula C23H36Cl2N2 and a molecular weight of 411.46 g/mol. Its IUPAC name is (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride.

Molecular Properties

Compound Name(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride
PubChem CID45260329
Molecular FormulaC23H36Cl2N2
Molecular Weight411.46 g/mol
Exact Mass410.23
IUPAC Name(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride
SMILESC[C@H]1C2Cc3ccc(N4CCCCC4)cc3[C@@]1(C)CCN2CC1CC1.Cl.Cl
InChIInChI=1S/C23H34N2.2ClH/c1-17-22-14-19-8-9-20(24-11-4-3-5-12-24)15-21(19)23(17,2)10-13-25(22)16-18-6-7-18;;/h8-9,15,17-18,22H,3-7,10-14,16H2,1-2H3;2*1H/t17-,22?,23-;;/m0../s1
InChIKeyNSSAATCTRDHKKP-AOELJDQBSA-N
XLogP5.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride?
The IUPAC name of (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride (CID 45260329) is (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride.
What is the SMILES notation for (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride?
The canonical SMILES for (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride is C[C@H]1C2Cc3ccc(N4CCCCC4)cc3[C@@]1(C)CCN2CC1CC1.Cl.Cl.
What is the InChIKey of (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride?
The InChIKey is NSSAATCTRDHKKP-AOELJDQBSA-N. The full InChI is InChI=1S/C23H34N2.2ClH/c1-17-22-14-19-8-9-20(24-11-4-3-5-12-24)15-21(19)23(17,2)10-13-25(22)16-18-6-7-18;;/h8-9,15,17-18,22H,3-7,10-14,16H2,1-2H3;2*1H/t17-,22?,23-;;/m0../s1.
What are the key properties of (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride?
(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride has a molecular weight of 411.46 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride is sourced from PubChem (CID 45260329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).