4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one

C28H41N3O2 — CID 70960849

IUPAC4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one
SMILESCCN(CCC1CCCCC1)CCC(C)C(=O)N1CCCc2cnc3ccc(OC)cc3c21
InChIInChI=1S/C28H41N3O2/c1-4-30(18-15-22-9-6-5-7-10-22)17-14-21(2)28(32)31-16-8-11-23-20-29-26-13-12-24(33-3)19-25(26)27(23)31/h12-13,19-22H,4-11,14-18H2,1-3H3
InChIKeyOGRUGARKYBIKRB-UHFFFAOYSA-N
MW451.66 g/mol
LogP5.84
Rot. Bonds9

About 4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one

4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one (PubChem CID 70960849) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is 4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one
PubChem CID70960849
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Name4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one
SMILESCCN(CCC1CCCCC1)CCC(C)C(=O)N1CCCc2cnc3ccc(OC)cc3c21
InChIInChI=1S/C28H41N3O2/c1-4-30(18-15-22-9-6-5-7-10-22)17-14-21(2)28(32)31-16-8-11-23-20-29-26-13-12-24(33-3)19-25(26)27(23)31/h12-13,19-22H,4-11,14-18H2,1-3H3
InChIKeyOGRUGARKYBIKRB-UHFFFAOYSA-N
XLogP5.84
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one with MolForge

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Related Compounds

(3S)-5-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-3-methyloct-1-en-2-ol;propylcyclohexane
CID 143875933
1-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridine
CID 70960929
ethyl 4-[3-(1-hydroxyethyl)piperidin-1-yl]-6-methoxyquinoline-3-carboxylate
CID 133397813
8-methoxy-1-(3-propylhexyl)-2,3-dihydropyrrolo[3,2-c]quinoline
CID 143875870
(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
CID 20797774
3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
CID 22470908
3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 22470930
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid
CID 20797427
(2S,3S)-2-amino-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-methylpentan-1-one
CID 61258316
[4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol
CID 20797003
(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol
CID 20797271
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid
CID 20797426

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one?
The IUPAC name of 4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one (CID 70960849) is 4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one.
What is the SMILES notation for 4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one?
The canonical SMILES for 4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one is CCN(CCC1CCCCC1)CCC(C)C(=O)N1CCCc2cnc3ccc(OC)cc3c21.
What is the InChIKey of 4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one?
The InChIKey is OGRUGARKYBIKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-4-30(18-15-22-9-6-5-7-10-22)17-14-21(2)28(32)31-16-8-11-23-20-29-26-13-12-24(33-3)19-25(26)27(23)31/h12-13,19-22H,4-11,14-18H2,1-3H3.
What are the key properties of 4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one?
4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one has a molecular weight of 451.66 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclohexylethyl(ethyl)amino]-1-(9-methoxy-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-1-yl)-2-methylbutan-1-one is sourced from PubChem (CID 70960849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).