(4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H30N4O — CID 133116816

IUPAC(4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCN(C)CCCN1C(=O)CC[C@H]2CN(Cc3cccnc3)CC[C@H]21
InChIInChI=1S/C19H30N4O/c1-21(2)10-4-11-23-18-8-12-22(14-16-5-3-9-20-13-16)15-17(18)6-7-19(23)24/h3,5,9,13,17-18H,4,6-8,10-12,14-15H2,1-2H3/t17-,18+/m0/s1
InChIKeyBDXWITKYJZRJKT-ZWKOTPCHSA-N
MW330.48 g/mol
LogP1.85
Rot. Bonds6

About (4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 133116816) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is (4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID133116816
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name(4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCN(C)CCCN1C(=O)CC[C@H]2CN(Cc3cccnc3)CC[C@H]21
InChIInChI=1S/C19H30N4O/c1-21(2)10-4-11-23-18-8-12-22(14-16-5-3-9-20-13-16)15-17(18)6-7-19(23)24/h3,5,9,13,17-18H,4,6-8,10-12,14-15H2,1-2H3/t17-,18+/m0/s1
InChIKeyBDXWITKYJZRJKT-ZWKOTPCHSA-N
XLogP1.85
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aR,8aS)-6-(2-methylpropyl)-1-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 126466664
(4aS,8aR)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133121357
(4aS,8aR)-1-(4-hydroxybutyl)-6-(3-pyridin-3-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894611
(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-(2-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
CID 154889170
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
(4aR,8aS)-6-cyclohexyl-1-[3-(dimethylamino)propyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26347871
5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790
(4aR,8aS)-6-[(3-fluorophenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133127214
(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
(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882440
(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70740562

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 133116816) is (4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CN(C)CCCN1C(=O)CC[C@H]2CN(Cc3cccnc3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is BDXWITKYJZRJKT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H30N4O/c1-21(2)10-4-11-23-18-8-12-22(14-16-5-3-9-20-13-16)15-17(18)6-7-19(23)24/h3,5,9,13,17-18H,4,6-8,10-12,14-15H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 330.48 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 133116816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).