(9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride

C15H25Cl2N3 — CID 68952147

IUPAC(9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride
SMILESC[C@H]1CNCCc2ccc(N3CCCCC3)nc21.Cl.Cl
InChIInChI=1S/C15H23N3.2ClH/c1-12-11-16-8-7-13-5-6-14(17-15(12)13)18-9-3-2-4-10-18;;/h5-6,12,16H,2-4,7-11H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyHHSWEVNOFPPEBB-LTCKWSDVSA-N
MW318.29 g/mol
LogP3.16
Rot. Bonds1

About (9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride

(9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride (PubChem CID 68952147) has the molecular formula C15H25Cl2N3 and a molecular weight of 318.29 g/mol. Its IUPAC name is (9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride.

Molecular Properties

Compound Name(9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride
PubChem CID68952147
Molecular FormulaC15H25Cl2N3
Molecular Weight318.29 g/mol
Exact Mass317.14
IUPAC Name(9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride
SMILESC[C@H]1CNCCc2ccc(N3CCCCC3)nc21.Cl.Cl
InChIInChI=1S/C15H23N3.2ClH/c1-12-11-16-8-7-13-5-6-14(17-15(12)13)18-9-3-2-4-10-18;;/h5-6,12,16H,2-4,7-11H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyHHSWEVNOFPPEBB-LTCKWSDVSA-N
XLogP3.16
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride?
The IUPAC name of (9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride (CID 68952147) is (9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride.
What is the SMILES notation for (9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride?
The canonical SMILES for (9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride is C[C@H]1CNCCc2ccc(N3CCCCC3)nc21.Cl.Cl.
What is the InChIKey of (9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride?
The InChIKey is HHSWEVNOFPPEBB-LTCKWSDVSA-N. The full InChI is InChI=1S/C15H23N3.2ClH/c1-12-11-16-8-7-13-5-6-14(17-15(12)13)18-9-3-2-4-10-18;;/h5-6,12,16H,2-4,7-11H2,1H3;2*1H/t12-;;/m0../s1.
What are the key properties of (9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride?
(9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride has a molecular weight of 318.29 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride is sourced from PubChem (CID 68952147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).