(4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C22H32N2O3 — CID 70767328

IUPAC(4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)COCc3ccccc3)CC[C@H]21
InChIInChI=1S/C22H32N2O3/c1-17(2)10-13-24-20-11-12-23(14-19(20)8-9-21(24)25)22(26)16-27-15-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyYFWQLOPYOVFPDI-VQTJNVASSA-N
MW372.51 g/mol
LogP3.09
Rot. Bonds7

About (4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70767328) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70767328
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name(4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)COCc3ccccc3)CC[C@H]21
InChIInChI=1S/C22H32N2O3/c1-17(2)10-13-24-20-11-12-23(14-19(20)8-9-21(24)25)22(26)16-27-15-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyYFWQLOPYOVFPDI-VQTJNVASSA-N
XLogP3.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70767328) is (4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CCN1C(=O)CC[C@H]2CN(C(=O)COCc3ccccc3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is YFWQLOPYOVFPDI-VQTJNVASSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-17(2)10-13-24-20-11-12-23(14-19(20)8-9-21(24)25)22(26)16-27-15-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 372.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70767328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).