1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one

C16H30N2O3S — CID 56853645

IUPAC1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCC[C@@H]2CN(S(=O)(=O)C(C)C)CC[C@H]21
InChIInChI=1S/C16H30N2O3S/c1-5-13(4)16(19)18-9-6-7-14-11-17(10-8-15(14)18)22(20,21)12(2)3/h12-15H,5-11H2,1-4H3/t13?,14-,15-/m1/s1
InChIKeyDKURNVIKTWOMKJ-JVIGXAJISA-N
MW330.49 g/mol
LogP2.08
Rot. Bonds4

About 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one

1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one (PubChem CID 56853645) has the molecular formula C16H30N2O3S and a molecular weight of 330.49 g/mol. Its IUPAC name is 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one
PubChem CID56853645
Molecular FormulaC16H30N2O3S
Molecular Weight330.49 g/mol
Exact Mass330.20
IUPAC Name1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCC[C@@H]2CN(S(=O)(=O)C(C)C)CC[C@H]21
InChIInChI=1S/C16H30N2O3S/c1-5-13(4)16(19)18-9-6-7-14-11-17(10-8-15(14)18)22(20,21)12(2)3/h12-15H,5-11H2,1-4H3/t13?,14-,15-/m1/s1
InChIKeyDKURNVIKTWOMKJ-JVIGXAJISA-N
XLogP2.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one (CID 56853645) is 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1CCC[C@@H]2CN(S(=O)(=O)C(C)C)CC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one?
The InChIKey is DKURNVIKTWOMKJ-JVIGXAJISA-N. The full InChI is InChI=1S/C16H30N2O3S/c1-5-13(4)16(19)18-9-6-7-14-11-17(10-8-15(14)18)22(20,21)12(2)3/h12-15H,5-11H2,1-4H3/t13?,14-,15-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one?
1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one has a molecular weight of 330.49 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 56853645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).