4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile

C16H30N4 — CID 81199404

IUPAC4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCN1CCC2C(CCCN2C)C1
InChIInChI=1S/C16H30N4/c1-13(2)18-15(11-17)6-9-20-10-7-16-14(12-20)5-4-8-19(16)3/h13-16,18H,4-10,12H2,1-3H3
InChIKeyKXLMZVBCSTWWHU-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.68
Rot. Bonds5

About 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile

4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile (PubChem CID 81199404) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile
PubChem CID81199404
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCN1CCC2C(CCCN2C)C1
InChIInChI=1S/C16H30N4/c1-13(2)18-15(11-17)6-9-20-10-7-16-14(12-20)5-4-8-19(16)3/h13-16,18H,4-10,12H2,1-3H3
InChIKeyKXLMZVBCSTWWHU-UHFFFAOYSA-N
XLogP1.68
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile with MolForge

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Related Compounds

2-(ethylamino)-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanenitrile
CID 81198797
4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63029256
N-ethyl-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-2-amine
CID 81199336
4-(4-ethylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 55144475
5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentan-2-ol
CID 81198653
4-[3-(diethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)butanenitrile
CID 63165673
4,4-dimethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentan-3-ol
CID 81200552
4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63029454
2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile
CID 81198661
3-methyl-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]butan-1-amine
CID 81205529
4-(4-piperidin-1-ylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63027929
5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentan-2-amine
CID 81199860

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile (CID 81199404) is 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C#N)CCN1CCC2C(CCCN2C)C1.
What is the InChIKey of 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is KXLMZVBCSTWWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-13(2)18-15(11-17)6-9-20-10-7-16-14(12-20)5-4-8-19(16)3/h13-16,18H,4-10,12H2,1-3H3.
What are the key properties of 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile?
4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 278.44 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 81199404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).