tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157349687) has the molecular formula C67H81BBrCl2N15O8 and a molecular weight of 1386.10 g/mol. Its IUPAC name is tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name	tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID	157349687
Molecular Formula	C67H81BBrCl2N15O8
Molecular Weight	1386.10 g/mol
Exact Mass	1383.50
IUPAC Name	tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILES	CC(Cl)Cl.Cn1c(=O)n(C2CCN(C(=O)OC(C)(C)C)CC2)c2c3cc(Br)ccc3ncc21.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CCN(C(=O)OC(C)(C)C)CC3)c(=O)n5C)cn2)nn1.Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)cn1
InChI	InChI=1S/C29H32N8O3.C21H25BrN4O3.C15H20BN3O2.C2H4Cl2/c1-29(2,3)40-28(39)36-12-10-20(11-13-36)37-26-21-14-18(6-8-22(21)31-16-25(26)35(5)27(37)38)19-7-9-23(30-15-19)24-17-34(4)33-32-24;1-21(2,3)29-20(28)25-9-7-14(8-10-25)26-18-15-11-13(22)5-6-16(15)23-12-17(18)24(4)19(26)27;1-14(2)15(3,4)21-16(20-14)12-6-7-13(17-9-12)11-8-18-19(5)10-11;1-2(3)4/h6-9,14-17,20H,10-13H2,1-5H3;5-6,11-12,14H,7-10H2,1-4H3;6-10H,1-5H3;2H,1H3
InChIKey	BHJOOBXWTZVOAV-UHFFFAOYSA-N
XLogP	12.13
TPSA	231.49 Å²
H-Bond Donors
H-Bond Acceptors	21
Rotatable Bonds	6
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.10
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157349687) is tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(Cl)Cl.Cn1c(=O)n(C2CCN(C(=O)OC(C)(C)C)CC2)c2c3cc(Br)ccc3ncc21.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CCN(C(=O)OC(C)(C)C)CC3)c(=O)n5C)cn2)nn1.Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)cn1.

What is the InChIKey of tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is BHJOOBXWTZVOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3.C21H25BrN4O3.C15H20BN3O2.C2H4Cl2/c1-29(2,3)40-28(39)36-12-10-20(11-13-36)37-26-21-14-18(6-8-22(21)31-16-25(26)35(5)27(37)38)19-7-9-23(30-15-19)24-17-34(4)33-32-24;1-21(2,3)29-20(28)25-9-7-14(8-10-25)26-18-15-11-13(22)5-6-16(15)23-12-17(18)24(4)19(26)27;1-14(2)15(3,4)21-16(20-14)12-6-7-13(17-9-12)11-8-18-19(5)10-11;1-2(3)4/h6-9,14-17,20H,10-13H2,1-5H3;5-6,11-12,14H,7-10H2,1-4H3;6-10H,1-5H3;2H,1H3.

What are the key properties of tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

Where does this data come from?

All data for tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1,1-dichloroethane;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157349687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).