(4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H29N5O2 — CID 56915718

IUPAC(4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(Cc3cnc(COC)nc3)CC[C@H]21
InChIInChI=1S/C18H29N5O2/c1-19-6-8-23-16-5-7-22(12-15(16)3-4-18(23)24)11-14-9-20-17(13-25-2)21-10-14/h9-10,15-16,19H,3-8,11-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyBGUHLRHOKUXHSX-JKSUJKDBSA-N
MW347.46 g/mol
LogP0.66
Rot. Bonds7

About (4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56915718) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56915718
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(Cc3cnc(COC)nc3)CC[C@H]21
InChIInChI=1S/C18H29N5O2/c1-19-6-8-23-16-5-7-22(12-15(16)3-4-18(23)24)11-14-9-20-17(13-25-2)21-10-14/h9-10,15-16,19H,3-8,11-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyBGUHLRHOKUXHSX-JKSUJKDBSA-N
XLogP0.66
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56912027
(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-[2-(methylamino)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56914561
(4aS,8aR)-6-[(5-fluoro-2-methoxyphenyl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56905158
(4aS,8aR)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133136774
(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-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
CID 154889145
(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56853471
(4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70715361
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56881410
(4aR,8aS)-1-(2-methoxyethyl)-6-[(2-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26275442
(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)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56915718) is (4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(Cc3cnc(COC)nc3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is BGUHLRHOKUXHSX-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-19-6-8-23-16-5-7-22(12-15(16)3-4-18(23)24)11-14-9-20-17(13-25-2)21-10-14/h9-10,15-16,19H,3-8,11-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 347.46 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56915718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).