4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline

C82H112BBrN8O9 — CID 159608187

IUPAC4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline
SMILESBrc1ccnc2ccccc12.CC.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccnc3ccccc23)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc3ccccc23)CC1.CO.[2H]CC.c1ccc2c(C3CCNCC3)ccnc2c1
InChIInChI=1S/C19H24N2O2.C19H22N2O2.C16H28BNO4.C14H16N2.C9H6BrN.2C2H6.CH4O/c2*1-19(2,3)23-18(22)21-12-9-14(10-13-21)15-8-11-20-17-7-5-4-6-16(15)17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-4-14-13(3-1)12(7-10-16-14)11-5-8-15-9-6-11;10-8-5-6-11-9-4-2-1-3-7(8)9;3*1-2/h4-8,11,14H,9-10,12-13H2,1-3H3;4-9,11H,10,12-13H2,1-3H3;8H,9-11H2,1-7H3;1-4,7,10-11,15H,5-6,8-9H2;1-6H;2*1-2H3;2H,1H3/i;;;;;1D;;
InChIKeyMMINWXABQSDDEU-RLGPSGOWSA-N
MW1445.57 g/mol
LogP19.15
Rot. Bonds4

About 4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline

4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline (PubChem CID 159608187) has the molecular formula C82H112BBrN8O9 and a molecular weight of 1445.57 g/mol. Its IUPAC name is 4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline.

Molecular Properties

Compound Name4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline
PubChem CID159608187
Molecular FormulaC82H112BBrN8O9
Molecular Weight1445.57 g/mol
Exact Mass1443.79
IUPAC Name4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline
SMILESBrc1ccnc2ccccc12.CC.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccnc3ccccc23)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc3ccccc23)CC1.CO.[2H]CC.c1ccc2c(C3CCNCC3)ccnc2c1
InChIInChI=1S/C19H24N2O2.C19H22N2O2.C16H28BNO4.C14H16N2.C9H6BrN.2C2H6.CH4O/c2*1-19(2,3)23-18(22)21-12-9-14(10-13-21)15-8-11-20-17-7-5-4-6-16(15)17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-4-14-13(3-1)12(7-10-16-14)11-5-8-15-9-6-11;10-8-5-6-11-9-4-2-1-3-7(8)9;3*1-2/h4-8,11,14H,9-10,12-13H2,1-3H3;4-9,11H,10,12-13H2,1-3H3;8H,9-11H2,1-7H3;1-4,7,10-11,15H,5-6,8-9H2;1-6H;2*1-2H3;2H,1H3/i;;;;;1D;;
InChIKeyMMINWXABQSDDEU-RLGPSGOWSA-N
XLogP19.15
TPSA190.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.57
LogP ≤ 519.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline with MolForge

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Launch Full Analysis

Related Compounds

2-(Azetidin-3-yl)-3-phenylpyridine;bis(tert-butyl 3-(3-bromo-2-pyridinyl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenyl-2-pyridinyl)azetidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;hydrochloride
CID 157123938
8-bromo-5-fluoroquinoline;tert-butyl 4-(5-fluoroquinolin-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 157501605
8-bromoquinoline;tert-butyl 4-quinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 157535809
3-bromoquinoline;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-quinolin-3-ylpiperazine-1-carboxylate
CID 157548027
5-bromoquinoline;tert-butyl 4-quinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;5-piperidin-4-ylquinoline
CID 157562571
5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine
CID 158289402
4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[6-(9H-indeno[2,1-b]pyridin-4-yl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-1-carboxylate;4-(6-piperidin-4-yl-2-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride
CID 158626529
tert-butyl 4-(6-fluoroquinolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-fluoroquinolin-4-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-6-fluoroquinoline;6-fluoro-4-piperidin-4-ylquinoline
CID 158664413
CID 158803139
CID 158803139
4-bromoisoquinoline;tert-butyl 4-isoquinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;deuterioethane;methane;methanol;palladium;4-piperidin-4-ylisoquinoline
CID 158938077
4-bromoisoquinoline;tert-butyl 4-isoquinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;methanol;4-piperidin-4-ylisoquinoline
CID 158999939
5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride
CID 159082600

Frequently Asked Questions

What is the IUPAC name of 4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline?
The IUPAC name of 4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline (CID 159608187) is 4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline.
What is the SMILES notation for 4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline?
The canonical SMILES for 4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline is Brc1ccnc2ccccc12.CC.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccnc3ccccc23)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc3ccccc23)CC1.CO.[2H]CC.c1ccc2c(C3CCNCC3)ccnc2c1.
What is the InChIKey of 4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline?
The InChIKey is MMINWXABQSDDEU-RLGPSGOWSA-N. The full InChI is InChI=1S/C19H24N2O2.C19H22N2O2.C16H28BNO4.C14H16N2.C9H6BrN.2C2H6.CH4O/c2*1-19(2,3)23-18(22)21-12-9-14(10-13-21)15-8-11-20-17-7-5-4-6-16(15)17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-4-14-13(3-1)12(7-10-16-14)11-5-8-15-9-6-11;10-8-5-6-11-9-4-2-1-3-7(8)9;3*1-2/h4-8,11,14H,9-10,12-13H2,1-3H3;4-9,11H,10,12-13H2,1-3H3;8H,9-11H2,1-7H3;1-4,7,10-11,15H,5-6,8-9H2;1-6H;2*1-2H3;2H,1H3/i;;;;;1D;;.
What are the key properties of 4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline?
4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline has a molecular weight of 1445.57 g/mol, XLogP of 19.15, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline is sourced from PubChem (CID 159608187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).