(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone

C16H29N3O — CID 116656880

IUPAC(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)N2CCC3C(CCCN3C)C2)C1
InChIInChI=1S/C16H29N3O/c1-13-5-3-9-18(11-13)16(20)19-10-7-15-14(12-19)6-4-8-17(15)2/h13-15H,3-12H2,1-2H3
InChIKeyAVPVGZUCULAUHN-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.25
Rot. Bonds

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

(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone (PubChem CID 116656880) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone
PubChem CID116656880
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)N2CCC3C(CCCN3C)C2)C1
InChIInChI=1S/C16H29N3O/c1-13-5-3-9-18(11-13)16(20)19-10-7-15-14(12-19)6-4-8-17(15)2/h13-15H,3-12H2,1-2H3
InChIKeyAVPVGZUCULAUHN-UHFFFAOYSA-N
XLogP2.25
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 73102563
1-[4-(3-methylpiperidine-1-carbonyl)piperazin-1-yl]ethanone
CID 108988685
2-amino-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-one
CID 81199953
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butane-1,3-dione
CID 81200263
4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid
CID 81196833
3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one
CID 107033002
2-chloro-2-fluoro-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 167816390
(2R)-2-amino-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-one;hydrochloride
CID 120873110
2-methoxy-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 81205521
[1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81197523
azetidin-1-yl-(3-methylpyrrolidin-1-yl)methanone
CID 166738845
3-amino-2,2,3-trimethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one
CID 81199173

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)-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone (CID 116656880) is (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)N2CCC3C(CCCN3C)C2)C1.
What is the InChIKey of (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone?
The InChIKey is AVPVGZUCULAUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-13-5-3-9-18(11-13)16(20)19-10-7-15-14(12-19)6-4-8-17(15)2/h13-15H,3-12H2,1-2H3.
What are the key properties of (1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone?
(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone has a molecular weight of 279.43 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 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)-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 116656880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).