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

C20H29N3O3 — CID 56881410

IUPAC(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)COCc3ccccc3)CC[C@H]21
InChIInChI=1S/C20H29N3O3/c1-21-10-12-23-18-9-11-22(13-17(18)7-8-19(23)24)20(25)15-26-14-16-5-3-2-4-6-16/h2-6,17-18,21H,7-15H2,1H3/t17-,18+/m0/s1
InChIKeyPYBOLJYLLZGBPD-ZWKOTPCHSA-N
MW359.47 g/mol
LogP1.26
Rot. Bonds7

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

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56881410) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56881410
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)COCc3ccccc3)CC[C@H]21
InChIInChI=1S/C20H29N3O3/c1-21-10-12-23-18-9-11-22(13-17(18)7-8-19(23)24)20(25)15-26-14-16-5-3-2-4-6-16/h2-6,17-18,21H,7-15H2,1H3/t17-,18+/m0/s1
InChIKeyPYBOLJYLLZGBPD-ZWKOTPCHSA-N
XLogP1.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-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-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70767328
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(3-methylsulfanylphenyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70760387
(4aS,8aR)-1-[2-(methylamino)ethyl]-N-[(3-methylphenyl)methyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
CID 56891558
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(4-pyrrolidin-1-ylbutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56899169
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(pyrrolidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890706
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56913841
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56903174
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56897449
(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890132
(4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154887102
(4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154885976
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 119396607

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56881410) is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(C(=O)COCc3ccccc3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is PYBOLJYLLZGBPD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-21-10-12-23-18-9-11-22(13-17(18)7-8-19(23)24)20(25)15-26-14-16-5-3-2-4-6-16/h2-6,17-18,21H,7-15H2,1H3/t17-,18+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 359.47 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56881410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).