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

C27H28N2O2 — CID 110531676

IUPAC5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
SMILESCCOc1cc(-c2nc3ccc4ccccc4c3c3c2CNCC3)ccc1OC(C)C
InChIInChI=1S/C27H28N2O2/c1-4-30-25-15-19(10-12-24(25)31-17(2)3)27-22-16-28-14-13-21(22)26-20-8-6-5-7-18(20)9-11-23(26)29-27/h5-12,15,17,28H,4,13-14,16H2,1-3H3
InChIKeyXUTJIATZWNVRKU-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.89
Rot. Bonds5

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

5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine (PubChem CID 110531676) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine.

Molecular Properties

Compound Name5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
PubChem CID110531676
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
SMILESCCOc1cc(-c2nc3ccc4ccccc4c3c3c2CNCC3)ccc1OC(C)C
InChIInChI=1S/C27H28N2O2/c1-4-30-25-15-19(10-12-24(25)31-17(2)3)27-22-16-28-14-13-21(22)26-20-8-6-5-7-18(20)9-11-23(26)29-27/h5-12,15,17,28H,4,13-14,16H2,1-3H3
InChIKeyXUTJIATZWNVRKU-UHFFFAOYSA-N
XLogP5.89
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.89
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-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110535482
5-(3,5-dichloro-4-ethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531145
5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531335
5-(3-bromo-4,5-dimethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110529985
3-ethyl-5-(4-methoxy-3-propan-2-yloxyphenyl)-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110530940
5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110530230
2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol
CID 136781696
4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid
CID 110535496
5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110530222
2-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid
CID 110535495
2-methoxy-5-(3-propyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)phenol
CID 110532509
9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene
CID 102408042

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine?
The IUPAC name of 5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine (CID 110531676) is 5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine.
What is the SMILES notation for 5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine?
The canonical SMILES for 5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine is CCOc1cc(-c2nc3ccc4ccccc4c3c3c2CNCC3)ccc1OC(C)C.
What is the InChIKey of 5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine?
The InChIKey is XUTJIATZWNVRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-4-30-25-15-19(10-12-24(25)31-17(2)3)27-22-16-28-14-13-21(22)26-20-8-6-5-7-18(20)9-11-23(26)29-27/h5-12,15,17,28H,4,13-14,16H2,1-3H3.
What are the key properties of 5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine?
5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine has a molecular weight of 412.53 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine is sourced from PubChem (CID 110531676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).