tert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate

C66H68Cl2N14O6 — CID 159953564

IUPACtert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cc4cc(C(=O)NCc5[nH]nc6ccc(Cl)cc56)ccn4)cc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cc4cc(C(=O)NCc5[nH]nc6ccc(Cl)cc56)ccn4)cc3c2)CC1
InChIInChI=1S/2C33H34ClN7O3/c2*1-33(2,3)44-32(43)41-12-10-40(11-13-41)26-17-23-14-21(4-6-28(23)36-19-26)15-25-16-22(8-9-35-25)31(42)37-20-30-27-18-24(34)5-7-29(27)38-39-30/h2*4-9,14,16-19H,10-13,15,20H2,1-3H3,(H,37,42)(H,38,39)
InChIKeyOCKQOYCTUXGATC-UHFFFAOYSA-N
MW1224.27 g/mol
LogP11.47
Rot. Bonds12

About tert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate (PubChem CID 159953564) has the molecular formula C66H68Cl2N14O6 and a molecular weight of 1224.27 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate
PubChem CID159953564
Molecular FormulaC66H68Cl2N14O6
Molecular Weight1224.27 g/mol
Exact Mass1222.48
IUPAC Nametert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cc4cc(C(=O)NCc5[nH]nc6ccc(Cl)cc56)ccn4)cc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cc4cc(C(=O)NCc5[nH]nc6ccc(Cl)cc56)ccn4)cc3c2)CC1
InChIInChI=1S/2C33H34ClN7O3/c2*1-33(2,3)44-32(43)41-12-10-40(11-13-41)26-17-23-14-21(4-6-28(23)36-19-26)15-25-16-22(8-9-35-25)31(42)37-20-30-27-18-24(34)5-7-29(27)38-39-30/h2*4-9,14,16-19H,10-13,15,20H2,1-3H3,(H,37,42)(H,38,39)
InChIKeyOCKQOYCTUXGATC-UHFFFAOYSA-N
XLogP11.47
TPSA232.68 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001224.27
LogP ≤ 511.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane
CID 145222296
N-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 145222316
2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(5-chloro-2H-indazol-3-yl)methanamine;methane
CID 159097267
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-piperidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylate;piperidine
CID 162232594
N-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665434
N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane
CID 177191376
N-[(3-aminoimidazo[1,5-c]pyrimidin-7-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665307
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866
bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 158432275
tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 3698617
tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 122584777

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate (CID 159953564) is tert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cc4cc(C(=O)NCc5[nH]nc6ccc(Cl)cc56)ccn4)cc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cc4cc(C(=O)NCc5[nH]nc6ccc(Cl)cc56)ccn4)cc3c2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate?
The InChIKey is OCKQOYCTUXGATC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H34ClN7O3/c2*1-33(2,3)44-32(43)41-12-10-40(11-13-41)26-17-23-14-21(4-6-28(23)36-19-26)15-25-16-22(8-9-35-25)31(42)37-20-30-27-18-24(34)5-7-29(27)38-39-30/h2*4-9,14,16-19H,10-13,15,20H2,1-3H3,(H,37,42)(H,38,39).
What are the key properties of tert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate has a molecular weight of 1224.27 g/mol, XLogP of 11.47, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 159953564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).