(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

C16H30ClN3O — CID 120639174

IUPAC(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCC3C(CCCN3C)C2)CCN1.Cl
InChIInChI=1S/C16H29N3O.ClH/c1-12-10-13(5-7-17-12)16(20)19-9-6-15-14(11-19)4-3-8-18(15)2;/h12-15,17H,3-11H2,1-2H3;1H/t12-,13-,14?,15?;/m0./s1
InChIKeyAXOXULHYEKPKPY-DAODMAHZSA-N
MW315.89 g/mol
LogP1.74
Rot. Bonds1

About (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 120639174) has the molecular formula C16H30ClN3O and a molecular weight of 315.89 g/mol. Its IUPAC name is (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
PubChem CID120639174
Molecular FormulaC16H30ClN3O
Molecular Weight315.89 g/mol
Exact Mass315.21
IUPAC Name(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCC3C(CCCN3C)C2)CCN1.Cl
InChIInChI=1S/C16H29N3O.ClH/c1-12-10-13(5-7-17-12)16(20)19-9-6-15-14(11-19)4-3-8-18(15)2;/h12-15,17H,3-11H2,1-2H3;1H/t12-,13-,14?,15?;/m0./s1
InChIKeyAXOXULHYEKPKPY-DAODMAHZSA-N
XLogP1.74
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.89
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride with MolForge

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Related Compounds

(9-amino-3-bicyclo[3.3.1]nonanyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone;hydrochloride
CID 120992922
(3-aminocyclohexyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81200359
[(2S,4S)-2-methylpiperidin-4-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 120625537
[(3S)-3-hydroxypyrrolidin-1-yl]-(2-methylpiperidin-4-yl)methanone
CID 106832199
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 73102563
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-methylpiperidin-4-yl)methanone
CID 106740019
[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride
CID 120637153
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120617962
(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone
CID 116656880
(2-methylpiperidin-4-yl)-(3-propylpyrrolidin-1-yl)methanone
CID 106740610
[(2S,4S)-2-methylpiperidin-4-yl]-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]methanone
CID 120636089

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (CID 120639174) is (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is C[C@H]1C[C@@H](C(=O)N2CCC3C(CCCN3C)C2)CCN1.Cl.
What is the InChIKey of (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is AXOXULHYEKPKPY-DAODMAHZSA-N. The full InChI is InChI=1S/C16H29N3O.ClH/c1-12-10-13(5-7-17-12)16(20)19-9-6-15-14(11-19)4-3-8-18(15)2;/h12-15,17H,3-11H2,1-2H3;1H/t12-,13-,14?,15?;/m0./s1.
What are the key properties of (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 315.89 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120639174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).