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

C22H27N3O2 — CID 56853471

IUPAC(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccccn3)C2)cc1
InChIInChI=1S/C22H27N3O2/c1-27-20-8-5-17(6-9-20)14-24-13-11-21-18(15-24)7-10-22(26)25(21)16-19-4-2-3-12-23-19/h2-6,8-9,12,18,21H,7,10-11,13-16H2,1H3/t18-,21+/m1/s1
InChIKeyKIOIGIHLGDVEDH-NQIIRXRSSA-N
MW365.48 g/mol
LogP3.10
Rot. Bonds5

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

(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56853471) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56853471
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccccn3)C2)cc1
InChIInChI=1S/C22H27N3O2/c1-27-20-8-5-17(6-9-20)14-24-13-11-21-18(15-24)7-10-22(26)25(21)16-19-4-2-3-12-23-19/h2-6,8-9,12,18,21H,7,10-11,13-16H2,1H3/t18-,21+/m1/s1
InChIKeyKIOIGIHLGDVEDH-NQIIRXRSSA-N
XLogP3.10
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-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-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 29208188
(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)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70732395
(4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[3-(2-methoxyphenyl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 91940032
(4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133135013
(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26347718
(4aR,8aS)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42398950
(4aS,8aR)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885462
(4aR,8aS)-1-[2-(2-methoxyphenyl)ethyl]-6-[(4-phenylphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56858140
(4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26353029
(4aR,8aS)-6-(furan-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42373032
2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171696381

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (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) is (4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccccn3)C2)cc1.
What is the InChIKey of (4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is KIOIGIHLGDVEDH-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-27-20-8-5-17(6-9-20)14-24-13-11-21-18(15-24)7-10-22(26)25(21)16-19-4-2-3-12-23-19/h2-6,8-9,12,18,21H,7,10-11,13-16H2,1H3/t18-,21+/m1/s1.
What are the key properties of (4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 365.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56853471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).