2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine

C20H22N2O — CID 10804604

IUPAC2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine
SMILESCOc1ccc2c(c1)C1=CN(Cc3ccccc3)CCC1CN2
InChIInChI=1S/C20H22N2O/c1-23-17-7-8-20-18(11-17)19-14-22(10-9-16(19)12-21-20)13-15-5-3-2-4-6-15/h2-8,11,14,16,21H,9-10,12-13H2,1H3
InChIKeyMYNLRQPLKCKQPX-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.98
Rot. Bonds3

About 2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine

2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine (PubChem CID 10804604) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine.

Molecular Properties

Compound Name2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine
PubChem CID10804604
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine
SMILESCOc1ccc2c(c1)C1=CN(Cc3ccccc3)CCC1CN2
InChIInChI=1S/C20H22N2O/c1-23-17-7-8-20-18(11-17)19-14-22(10-9-16(19)12-21-20)13-15-5-3-2-4-6-15/h2-8,11,14,16,21H,9-10,12-13H2,1H3
InChIKeyMYNLRQPLKCKQPX-UHFFFAOYSA-N
XLogP3.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-9-chloro-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine
CID 10543026
2-benzyl-8-fluoro-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine
CID 10541833
ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate
CID 10541365
7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine
CID 90980384
2-benzyl-9-fluoro-3,4,4a,6-tetrahydrobenzo[c][2,6]naphthyridin-5-one
CID 10733595
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83217347
(3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67166882
(3aS,10bS)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67168093
1-(1-benzylpiperidin-4-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 4999960
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
1-benzyl-3-(4,5-dichloro-2-methoxyphenyl)pyrrolidine
CID 156722768

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine?
The IUPAC name of 2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine (CID 10804604) is 2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine.
What is the SMILES notation for 2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine?
The canonical SMILES for 2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine is COc1ccc2c(c1)C1=CN(Cc3ccccc3)CCC1CN2.
What is the InChIKey of 2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine?
The InChIKey is MYNLRQPLKCKQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-23-17-7-8-20-18(11-17)19-14-22(10-9-16(19)12-21-20)13-15-5-3-2-4-6-15/h2-8,11,14,16,21H,9-10,12-13H2,1H3.
What are the key properties of 2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine?
2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine has a molecular weight of 306.41 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine is sourced from PubChem (CID 10804604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).