ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate

C29H39FN2O4 — CID 59368564

IUPACethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate
SMILESCCCN1CCCc2ccc(CN(C(=O)OC(C)(C)C)c3ccc(CCC(=O)OCC)c(F)c3)cc21
InChIInChI=1S/C29H39FN2O4/c1-6-16-31-17-8-9-23-11-10-21(18-26(23)31)20-32(28(34)36-29(3,4)5)24-14-12-22(25(30)19-24)13-15-27(33)35-7-2/h10-12,14,18-19H,6-9,13,15-17,20H2,1-5H3
InChIKeyIMWRVYHJWJFJHS-UHFFFAOYSA-N
MW498.64 g/mol
LogP6.43
Rot. Bonds9

About ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate

ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate (PubChem CID 59368564) has the molecular formula C29H39FN2O4 and a molecular weight of 498.64 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate
PubChem CID59368564
Molecular FormulaC29H39FN2O4
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Nameethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate
SMILESCCCN1CCCc2ccc(CN(C(=O)OC(C)(C)C)c3ccc(CCC(=O)OCC)c(F)c3)cc21
InChIInChI=1S/C29H39FN2O4/c1-6-16-31-17-8-9-23-11-10-21(18-26(23)31)20-32(28(34)36-29(3,4)5)24-14-12-22(25(30)19-24)13-15-27(33)35-7-2/h10-12,14,18-19H,6-9,13,15-17,20H2,1-5H3
InChIKeyIMWRVYHJWJFJHS-UHFFFAOYSA-N
XLogP6.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 56.43
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-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate (CID 59368564) is ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate is CCCN1CCCc2ccc(CN(C(=O)OC(C)(C)C)c3ccc(CCC(=O)OCC)c(F)c3)cc21.
What is the InChIKey of ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate?
The InChIKey is IMWRVYHJWJFJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O4/c1-6-16-31-17-8-9-23-11-10-21(18-26(23)31)20-32(28(34)36-29(3,4)5)24-14-12-22(25(30)19-24)13-15-27(33)35-7-2/h10-12,14,18-19H,6-9,13,15-17,20H2,1-5H3.
What are the key properties of ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate has a molecular weight of 498.64 g/mol, XLogP of 6.43, 9 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-[(2-methylpropan-2-yl)oxycarbonyl-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate is sourced from PubChem (CID 59368564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).