tert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C32H38N2O5 — CID 154608740

IUPACtert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCc1cc(/C=C/C(=O)c2cc3ccccc3nc2N2CC[C@H](O)C2)cc(C)c1OC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H38N2O5/c1-20-16-22(17-21(2)28(20)38-32(6,7)30(37)39-31(3,4)5)12-13-27(36)25-18-23-10-8-9-11-26(23)33-29(25)34-15-14-24(35)19-34/h8-13,16-18,24,35H,14-15,19H2,1-7H3/b13-12+/t24-/m0/s1
InChIKeyCGORNFCOQUOLIM-BYUVYSIJSA-N
MW530.67 g/mol
LogP5.82
Rot. Bonds7

About tert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

tert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 154608740) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
PubChem CID154608740
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Nametert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCc1cc(/C=C/C(=O)c2cc3ccccc3nc2N2CC[C@H](O)C2)cc(C)c1OC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H38N2O5/c1-20-16-22(17-21(2)28(20)38-32(6,7)30(37)39-31(3,4)5)12-13-27(36)25-18-23-10-8-9-11-26(23)33-29(25)34-15-14-24(35)19-34/h8-13,16-18,24,35H,14-15,19H2,1-7H3/b13-12+/t24-/m0/s1
InChIKeyCGORNFCOQUOLIM-BYUVYSIJSA-N
XLogP5.82
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethanone
CID 154608742
(E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 155174242
tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 91141712
(3S)-1-(3-methylquinolin-2-yl)piperidin-3-ol
CID 95034913
2-[3-(methoxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 64599168
tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 67216982
tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 158900701
tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 155659833
2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 142599782
2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 11485512
2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 69055053
2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 142599789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 154608740) is tert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is Cc1cc(/C=C/C(=O)c2cc3ccccc3nc2N2CC[C@H](O)C2)cc(C)c1OC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The InChIKey is CGORNFCOQUOLIM-BYUVYSIJSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-20-16-22(17-21(2)28(20)38-32(6,7)30(37)39-31(3,4)5)12-13-27(36)25-18-23-10-8-9-11-26(23)33-29(25)34-15-14-24(35)19-34/h8-13,16-18,24,35H,14-15,19H2,1-7H3/b13-12+/t24-/m0/s1.
What are the key properties of tert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 530.67 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 154608740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).