[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone

C20H30N2O5 — CID 135090690

IUPAC[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)cc(OC)c1OC
InChIInChI=1S/C20H30N2O5/c1-21-8-5-6-20(13-23)7-9-22(12-17(20)21)19(24)14-10-15(25-2)18(27-4)16(11-14)26-3/h10-11,17,23H,5-9,12-13H2,1-4H3/t17-,20-/m1/s1
InChIKeyGPCDKDBLSGIAHL-YLJYHZDGSA-N
MW378.47 g/mol
LogP1.63
Rot. Bonds5

About [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone

[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 135090690) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID135090690
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)cc(OC)c1OC
InChIInChI=1S/C20H30N2O5/c1-21-8-5-6-20(13-23)7-9-22(12-17(20)21)19(24)14-10-15(25-2)18(27-4)16(11-14)26-3/h10-11,17,23H,5-9,12-13H2,1-4H3/t17-,20-/m1/s1
InChIKeyGPCDKDBLSGIAHL-YLJYHZDGSA-N
XLogP1.63
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

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Related Compounds

[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone
CID 135103232
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 135107961
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-3-methylphenyl)methanone
CID 135104401
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,4,5-trimethylphenyl)methanone
CID 135091900
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 135098550
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[2-(2-phenylethoxy)phenyl]methanone
CID 135116676
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3-methyl-4-morpholin-4-ylphenyl)methanone
CID 135105249
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone
CID 135088613
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone
CID 135092043
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone
CID 135098413
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone
CID 135112798
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(3,4,5-trimethoxyphenyl)methanone
CID 90510481

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 135090690) is [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)cc(OC)c1OC.
What is the InChIKey of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is GPCDKDBLSGIAHL-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-21-8-5-6-20(13-23)7-9-22(12-17(20)21)19(24)14-10-15(25-2)18(27-4)16(11-14)26-3/h10-11,17,23H,5-9,12-13H2,1-4H3/t17-,20-/m1/s1.
What are the key properties of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone?
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 378.47 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 135090690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).