3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride

C18H28ClN3O2 — CID 120814125

IUPAC3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride
SMILESCC1(C)CN(C(=O)c2cc3c([nH]c2=O)CCCCC3)CCC1N.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-18(2)11-21(9-8-15(18)19)17(23)13-10-12-6-4-3-5-7-14(12)20-16(13)22;/h10,15H,3-9,11,19H2,1-2H3,(H,20,22);1H
InChIKeyKSRMTKNLJROFCI-UHFFFAOYSA-N
MW353.89 g/mol
LogP2.27
Rot. Bonds1

About 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride

3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride (PubChem CID 120814125) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride
PubChem CID120814125
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride
SMILESCC1(C)CN(C(=O)c2cc3c([nH]c2=O)CCCCC3)CCC1N.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-18(2)11-21(9-8-15(18)19)17(23)13-10-12-6-4-3-5-7-14(12)20-16(13)22;/h10,15H,3-9,11,19H2,1-2H3,(H,20,22);1H
InChIKeyKSRMTKNLJROFCI-UHFFFAOYSA-N
XLogP2.27
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride?
The IUPAC name of 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride (CID 120814125) is 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride.
What is the SMILES notation for 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride?
The canonical SMILES for 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride is CC1(C)CN(C(=O)c2cc3c([nH]c2=O)CCCCC3)CCC1N.Cl.
What is the InChIKey of 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride?
The InChIKey is KSRMTKNLJROFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-18(2)11-21(9-8-15(18)19)17(23)13-10-12-6-4-3-5-7-14(12)20-16(13)22;/h10,15H,3-9,11,19H2,1-2H3,(H,20,22);1H.
What are the key properties of 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride?
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride is sourced from PubChem (CID 120814125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).