tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate

C33H40ClN5O4 — CID 118031324

IUPACtert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(Cl)c1CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H40ClN5O4/c1-21-7-9-24(18-36-21)33(41,28-19-35-20-38(28)5)23-10-12-27-26(17-23)29(34)25(30(37-27)42-6)11-8-22-13-15-39(16-14-22)31(40)43-32(2,3)4/h7,9-10,12,17-20,22,41H,8,11,13-16H2,1-6H3
InChIKeyNBDDKARUMIZDBO-UHFFFAOYSA-N
MW606.17 g/mol
LogP6.20
Rot. Bonds7

About tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 118031324) has the molecular formula C33H40ClN5O4 and a molecular weight of 606.17 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate
PubChem CID118031324
Molecular FormulaC33H40ClN5O4
Molecular Weight606.17 g/mol
Exact Mass605.28
IUPAC Nametert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(Cl)c1CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H40ClN5O4/c1-21-7-9-24(18-36-21)33(41,28-19-35-20-38(28)5)23-10-12-27-26(17-23)29(34)25(30(37-27)42-6)11-8-22-13-15-39(16-14-22)31(40)43-32(2,3)4/h7,9-10,12,17-20,22,41H,8,11,13-16H2,1-6H3
InChIKeyNBDDKARUMIZDBO-UHFFFAOYSA-N
XLogP6.20
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.17
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate (CID 118031324) is tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate is COc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(Cl)c1CCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is NBDDKARUMIZDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN5O4/c1-21-7-9-24(18-36-21)33(41,28-19-35-20-38(28)5)23-10-12-27-26(17-23)29(34)25(30(37-27)42-6)11-8-22-13-15-39(16-14-22)31(40)43-32(2,3)4/h7,9-10,12,17-20,22,41H,8,11,13-16H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 606.17 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118031324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).