ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate

C30H36FN3O2 — CID 59368973

IUPACethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(CCc2ccccn2)CCC3)cc1F
InChIInChI=1S/C30H36FN3O2/c1-4-36-29(35)15-13-23-12-14-27(20-28(23)31)33(3)21-25-11-10-24-8-7-18-34(30(24)22(25)2)19-16-26-9-5-6-17-32-26/h5-6,9-12,14,17,20H,4,7-8,13,15-16,18-19,21H2,1-3H3
InChIKeyUJVGWERTXGKVNS-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.66
Rot. Bonds10

About ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate

ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate (PubChem CID 59368973) has the molecular formula C30H36FN3O2 and a molecular weight of 489.64 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate
PubChem CID59368973
Molecular FormulaC30H36FN3O2
Molecular Weight489.64 g/mol
Exact Mass489.28
IUPAC Nameethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(CCc2ccccn2)CCC3)cc1F
InChIInChI=1S/C30H36FN3O2/c1-4-36-29(35)15-13-23-12-14-27(20-28(23)31)33(3)21-25-11-10-24-8-7-18-34(30(24)22(25)2)19-16-26-9-5-6-17-32-26/h5-6,9-12,14,17,20H,4,7-8,13,15-16,18-19,21H2,1-3H3
InChIKeyUJVGWERTXGKVNS-UHFFFAOYSA-N
XLogP5.66
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate (CID 59368973) is ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate is CCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(CCc2ccccn2)CCC3)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate?
The InChIKey is UJVGWERTXGKVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2/c1-4-36-29(35)15-13-23-12-14-27(20-28(23)31)33(3)21-25-11-10-24-8-7-18-34(30(24)22(25)2)19-16-26-9-5-6-17-32-26/h5-6,9-12,14,17,20H,4,7-8,13,15-16,18-19,21H2,1-3H3.
What are the key properties of ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate has a molecular weight of 489.64 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate is sourced from PubChem (CID 59368973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).