(4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H30N4O2 — CID 56885270

IUPAC(4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)c1nc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)co1
InChIInChI=1S/C18H30N4O2/c1-13(2)18-20-15(12-24-18)11-21-9-6-16-14(10-21)4-5-17(23)22(16)8-3-7-19/h12-14,16H,3-11,19H2,1-2H3/t14-,16+/m0/s1
InChIKeyXZXNARDTYPYSGV-GOEBONIOSA-N
MW334.46 g/mol
LogP1.96
Rot. Bonds6

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

(4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56885270) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56885270
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)c1nc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)co1
InChIInChI=1S/C18H30N4O2/c1-13(2)18-20-15(12-24-18)11-21-9-6-16-14(10-21)4-5-17(23)22(16)8-3-7-19/h12-14,16H,3-11,19H2,1-2H3/t14-,16+/m0/s1
InChIKeyXZXNARDTYPYSGV-GOEBONIOSA-N
XLogP1.96
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
CID 154885383
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(2-methyl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56903118
(4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70709080
(4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56890722
(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56898901
8-methyl-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 74232786
(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56883810
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56887017
(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70758891
(4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26400837
(4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56900906
(4aS,8aR)-1-(2-aminoethyl)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56906825

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56885270) is (4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)c1nc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)co1.
What is the InChIKey of (4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is XZXNARDTYPYSGV-GOEBONIOSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13(2)18-20-15(12-24-18)11-21-9-6-16-14(10-21)4-5-17(23)22(16)8-3-7-19/h12-14,16H,3-11,19H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 334.46 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56885270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).