[1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone

C16H29N3O — CID 81197523

IUPAC[1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
SMILESCC1CC(CN)(C(=O)N2CCC3C(CCCN3C)C2)C1
InChIInChI=1S/C16H29N3O/c1-12-8-16(9-12,11-17)15(20)19-7-5-14-13(10-19)4-3-6-18(14)2/h12-14H,3-11,17H2,1-2H3
InChIKeyAKALJMRVYHWYLF-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.30
Rot. Bonds2

About [1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone

[1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone (PubChem CID 81197523) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is [1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone.

Molecular Properties

Compound Name[1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
PubChem CID81197523
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name[1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
SMILESCC1CC(CN)(C(=O)N2CCC3C(CCCN3C)C2)C1
InChIInChI=1S/C16H29N3O/c1-12-8-16(9-12,11-17)15(20)19-7-5-14-13(10-19)4-3-6-18(14)2/h12-14H,3-11,17H2,1-2H3
InChIKeyAKALJMRVYHWYLF-UHFFFAOYSA-N
XLogP1.30
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The IUPAC name of [1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone (CID 81197523) is [1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone.
What is the SMILES notation for [1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The canonical SMILES for [1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone is CC1CC(CN)(C(=O)N2CCC3C(CCCN3C)C2)C1.
What is the InChIKey of [1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The InChIKey is AKALJMRVYHWYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-12-8-16(9-12,11-17)15(20)19-7-5-14-13(10-19)4-3-6-18(14)2/h12-14H,3-11,17H2,1-2H3.
What are the key properties of [1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
[1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone has a molecular weight of 279.43 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone is sourced from PubChem (CID 81197523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).