tert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate

C41H42ClN3O4 — CID 150500107

IUPACtert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(Cl)cc(-c2cnc3ccc(-c4cccc(OCc5ccccc5)c4)cc3c2C(=O)N(C)C[C@@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C41H42ClN3O4/c1-27-19-31(21-32(42)20-27)36-24-43-37-17-16-30(29-13-9-15-34(22-29)48-26-28-11-7-6-8-12-28)23-35(37)38(36)39(46)44(5)25-33-14-10-18-45(33)40(47)49-41(2,3)4/h6-9,11-13,15-17,19-24,33H,10,14,18,25-26H2,1-5H3/t33-/m0/s1
InChIKeyHXQBTWIRIFSONI-XIFFEERXSA-N
MW676.26 g/mol
LogP9.58
Rot. Bonds8

About tert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 150500107) has the molecular formula C41H42ClN3O4 and a molecular weight of 676.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID150500107
Molecular FormulaC41H42ClN3O4
Molecular Weight676.26 g/mol
Exact Mass675.29
IUPAC Nametert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(Cl)cc(-c2cnc3ccc(-c4cccc(OCc5ccccc5)c4)cc3c2C(=O)N(C)C[C@@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C41H42ClN3O4/c1-27-19-31(21-32(42)20-27)36-24-43-37-17-16-30(29-13-9-15-34(22-29)48-26-28-11-7-6-8-12-28)23-35(37)38(36)39(46)44(5)25-33-14-10-18-45(33)40(47)49-41(2,3)4/h6-9,11-13,15-17,19-24,33H,10,14,18,25-26H2,1-5H3/t33-/m0/s1
InChIKeyHXQBTWIRIFSONI-XIFFEERXSA-N
XLogP9.58
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.26
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl 2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 141113921
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CID 86610480
tert-butyl (2R)-2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 131108775
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CID 143976917
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
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CID 59371677
tert-butyl 3-[[3-[(4-phenylphenyl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
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tert-butyl 2-[[methyl(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647694
tert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate (CID 150500107) is tert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate is Cc1cc(Cl)cc(-c2cnc3ccc(-c4cccc(OCc5ccccc5)c4)cc3c2C(=O)N(C)C[C@@H]2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is HXQBTWIRIFSONI-XIFFEERXSA-N. The full InChI is InChI=1S/C41H42ClN3O4/c1-27-19-31(21-32(42)20-27)36-24-43-37-17-16-30(29-13-9-15-34(22-29)48-26-28-11-7-6-8-12-28)23-35(37)38(36)39(46)44(5)25-33-14-10-18-45(33)40(47)49-41(2,3)4/h6-9,11-13,15-17,19-24,33H,10,14,18,25-26H2,1-5H3/t33-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 676.26 g/mol, XLogP of 9.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[3-(3-chloro-5-methylphenyl)-6-(3-phenylmethoxyphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 150500107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).