5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine

C25H23ClN2O2 — CID 110531335

IUPAC5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
SMILESCCOc1c(Cl)cc(-c2nc3ccc4ccccc4c3c3c2CNCC3)cc1OC
InChIInChI=1S/C25H23ClN2O2/c1-3-30-25-20(26)12-16(13-22(25)29-2)24-19-14-27-11-10-18(19)23-17-7-5-4-6-15(17)8-9-21(23)28-24/h4-9,12-13,27H,3,10-11,14H2,1-2H3
InChIKeyATBDDOCZBLHRES-UHFFFAOYSA-N
MW418.92 g/mol
LogP5.76
Rot. Bonds4

About 5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine

5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine (PubChem CID 110531335) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine.

Molecular Properties

Compound Name5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
PubChem CID110531335
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Name5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
SMILESCCOc1c(Cl)cc(-c2nc3ccc4ccccc4c3c3c2CNCC3)cc1OC
InChIInChI=1S/C25H23ClN2O2/c1-3-30-25-20(26)12-16(13-22(25)29-2)24-19-14-27-11-10-18(19)23-17-7-5-4-6-15(17)8-9-21(23)28-24/h4-9,12-13,27H,3,10-11,14H2,1-2H3
InChIKeyATBDDOCZBLHRES-UHFFFAOYSA-N
XLogP5.76
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-dichloro-4-ethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531145
5-(3-bromo-4,5-dimethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110529985
5-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110535482
5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531676
5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110530222
2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol
CID 136781639
5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110530230
4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid
CID 110535496
2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol
CID 136781696
3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate
CID 4520507
2-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid
CID 110535495
5-(2-ethoxy-3-methoxyphenyl)-3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110531673

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine?
The IUPAC name of 5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine (CID 110531335) is 5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine.
What is the SMILES notation for 5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine?
The canonical SMILES for 5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine is CCOc1c(Cl)cc(-c2nc3ccc4ccccc4c3c3c2CNCC3)cc1OC.
What is the InChIKey of 5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine?
The InChIKey is ATBDDOCZBLHRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-3-30-25-20(26)12-16(13-22(25)29-2)24-19-14-27-11-10-18(19)23-17-7-5-4-6-15(17)8-9-21(23)28-24/h4-9,12-13,27H,3,10-11,14H2,1-2H3.
What are the key properties of 5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine?
5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine has a molecular weight of 418.92 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine is sourced from PubChem (CID 110531335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).