(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

C18H32Cl2N4O2 — CID 154885383

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;dihydrochloride
SMILESCC(C)c1nc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)co1.Cl.Cl
InChIInChI=1S/C18H30N4O2.2ClH/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;2*1H/t14-,16+;;/m0../s1
InChIKeyJKIAOPZNGLPHKQ-HSAGCVDLSA-N
MW407.39 g/mol
LogP2.80
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;dihydrochloride

(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 (PubChem CID 154885383) has the molecular formula C18H32Cl2N4O2 and a molecular weight of 407.39 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;dihydrochloride.

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;dihydrochloride
PubChem CID154885383
Molecular FormulaC18H32Cl2N4O2
Molecular Weight407.39 g/mol
Exact Mass406.19
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;dihydrochloride
SMILESCC(C)c1nc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)co1.Cl.Cl
InChIInChI=1S/C18H30N4O2.2ClH/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;2*1H/t14-,16+;;/m0../s1
InChIKeyJKIAOPZNGLPHKQ-HSAGCVDLSA-N
XLogP2.80
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.80
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;dihydrochloride 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
CID 56885270
(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)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894759
(4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56900906

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;dihydrochloride?
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;dihydrochloride (CID 154885383) 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;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is CC(C)c1nc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)co1.Cl.Cl.
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;dihydrochloride?
The InChIKey is JKIAOPZNGLPHKQ-HSAGCVDLSA-N. The full InChI is InChI=1S/C18H30N4O2.2ClH/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;2*1H/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;dihydrochloride?
(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 has a molecular weight of 407.39 g/mol, XLogP of 2.80, 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;dihydrochloride is sourced from PubChem (CID 154885383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).