(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H24ClN3O3 — CID 56894990

IUPAC(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(C(=O)CCc3cc(Cl)no3)CC[C@H]21
InChIInChI=1S/C17H24ClN3O3/c1-2-8-21-14-7-9-20(11-12(14)3-5-17(21)23)16(22)6-4-13-10-15(18)19-24-13/h10,12,14H,2-9,11H2,1H3/t12-,14+/m0/s1
InChIKeyRJHHUFNXPJGIPF-GXTWGEPZSA-N
MW353.85 g/mol
LogP2.51
Rot. Bonds5

About (4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56894990) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is (4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56894990
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(C(=O)CCc3cc(Cl)no3)CC[C@H]21
InChIInChI=1S/C17H24ClN3O3/c1-2-8-21-14-7-9-20(11-12(14)3-5-17(21)23)16(22)6-4-13-10-15(18)19-24-13/h10,12,14H,2-9,11H2,1H3/t12-,14+/m0/s1
InChIKeyRJHHUFNXPJGIPF-GXTWGEPZSA-N
XLogP2.51
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56886740
(4aS,8aR)-1-propyl-6-(4-thiophen-2-ylbutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56898397
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56913841
(9aS)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95144493
(4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56912537
(3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 163309800
(6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124999845
(4aR,8aS)-6-[2-(2-hydroxy-4-oxoimidazolidin-1-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 139474219
(6R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 125015697
(4aS,8aR)-1-(4-hydroxybutyl)-6-[3-(4-hydroxyphenyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70734634
(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56886692
3-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-11-ethyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155502362

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56894990) is (4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCN1C(=O)CC[C@H]2CN(C(=O)CCc3cc(Cl)no3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is RJHHUFNXPJGIPF-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-2-8-21-14-7-9-20(11-12(14)3-5-17(21)23)16(22)6-4-13-10-15(18)19-24-13/h10,12,14H,2-9,11H2,1H3/t12-,14+/m0/s1.
What are the key properties of (4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 353.85 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56894990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).