7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

C21H30N4O2 — CID 156606110

IUPAC7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESOC12CCNCC1CN(Cc1ccccc1OCCCn1ccnc1)CC2
InChIInChI=1S/C21H30N4O2/c26-21-6-8-22-14-19(21)16-25(11-7-21)15-18-4-1-2-5-20(18)27-13-3-10-24-12-9-23-17-24/h1-2,4-5,9,12,17,19,22,26H,3,6-8,10-11,13-16H2
InChIKeyGOOFHNKMLGHWET-UHFFFAOYSA-N
MW370.50 g/mol
LogP1.90
Rot. Bonds7

About 7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (PubChem CID 156606110) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
PubChem CID156606110
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESOC12CCNCC1CN(Cc1ccccc1OCCCn1ccnc1)CC2
InChIInChI=1S/C21H30N4O2/c26-21-6-8-22-14-19(21)16-25(11-7-21)15-18-4-1-2-5-20(18)27-13-3-10-24-12-9-23-17-24/h1-2,4-5,9,12,17,19,22,26H,3,6-8,10-11,13-16H2
InChIKeyGOOFHNKMLGHWET-UHFFFAOYSA-N
XLogP1.90
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 72878234
(3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol
CID 155911930
4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
CID 138384911
(4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 72935171
1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine
CID 77080171
(3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 56883721
1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155493668
9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
CID 135114118
2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694277
(4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 72930864
(3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 77088681
(1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155508518

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The IUPAC name of 7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (CID 156606110) is 7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.
What is the SMILES notation for 7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The canonical SMILES for 7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is OC12CCNCC1CN(Cc1ccccc1OCCCn1ccnc1)CC2.
What is the InChIKey of 7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The InChIKey is GOOFHNKMLGHWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c26-21-6-8-22-14-19(21)16-25(11-7-21)15-18-4-1-2-5-20(18)27-13-3-10-24-12-9-23-17-24/h1-2,4-5,9,12,17,19,22,26H,3,6-8,10-11,13-16H2.
What are the key properties of 7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol has a molecular weight of 370.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 156606110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).