tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate

C26H32N2O4 — CID 68668136

IUPACtert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1c1ccc(NCc2cccc3c2N(C(=O)OC(C)(C)C)CCC3)cc1
InChIInChI=1S/C26H32N2O4/c1-26(2,3)32-25(30)28-14-6-9-18-7-5-8-19(23(18)28)16-27-20-12-10-17(11-13-20)21-15-22(21)24(29)31-4/h5,7-8,10-13,21-22,27H,6,9,14-16H2,1-4H3/t21-,22+/m0/s1
InChIKeyLKQZFFJJJCCTNS-FCHUYYIVSA-N
MW436.55 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 68668136) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID68668136
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Nametert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1c1ccc(NCc2cccc3c2N(C(=O)OC(C)(C)C)CCC3)cc1
InChIInChI=1S/C26H32N2O4/c1-26(2,3)32-25(30)28-14-6-9-18-7-5-8-19(23(18)28)16-27-20-12-10-17(11-13-20)21-15-22(21)24(29)31-4/h5,7-8,10-13,21-22,27H,6,9,14-16H2,1-4H3/t21-,22+/m0/s1
InChIKeyLKQZFFJJJCCTNS-FCHUYYIVSA-N
XLogP5.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Propan-2-Yl N-[(2s,4r)-1-Ethanoyl-2-Methyl-6-[4-[[8-(Oxidanylamino)-8-Oxidanylidene-Octanoyl]amino]phenyl]-3,4-Dihydro-2h-Quinolin-4-Yl]carbamate
CID 90667452
N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide
CID 90667454
N-(2-(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)ethyl)cyclohexanecarboxamide
CID 16837145
tert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate
CID 24850749
ethyl 2-[4-[4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
CID 11621664
Methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate
CID 24989988
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 53959368
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57031121
(2R,4S)-[4-(4-Amino-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carbonyl)-cyclohexyl]-acetic acid ethyl ester
CID 58615256
(2R,4S)-[4-(4-(3,5-Bistrifluoromethyl-benzylamino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carbonyl)-cyclohexyl]-acetic acid ethyl ester
CID 58615324
Ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate
CID 59368512
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 68668136) is tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)[C@@H]1C[C@H]1c1ccc(NCc2cccc3c2N(C(=O)OC(C)(C)C)CCC3)cc1.
What is the InChIKey of tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is LKQZFFJJJCCTNS-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-26(2,3)32-25(30)28-14-6-9-18-7-5-8-19(23(18)28)16-27-20-12-10-17(11-13-20)21-15-22(21)24(29)31-4/h5,7-8,10-13,21-22,27H,6,9,14-16H2,1-4H3/t21-,22+/m0/s1.
What are the key properties of tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 68668136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).