methyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate

C33H36N4O5 — CID 44535737

IUPACmethyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2ccc(C(=O)NC3CCN(C[C@H](O)c4ccnc5ccc(OC)cc45)CC3)cc2)c(C)c1
InChIInChI=1S/C33H36N4O5/c1-21-18-25(36-33(40)42-3)8-10-27(21)22-4-6-23(7-5-22)32(39)35-24-13-16-37(17-14-24)20-31(38)28-12-15-34-30-11-9-26(41-2)19-29(28)30/h4-12,15,18-19,24,31,38H,13-14,16-17,20H2,1-3H3,(H,35,39)(H,36,40)/t31-/m0/s1
InChIKeyUPKZYQMOZDIMGM-HKBQPEDESA-N
MW568.67 g/mol
LogP5.32
Rot. Bonds8

About methyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate

methyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate (PubChem CID 44535737) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is methyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate
PubChem CID44535737
Molecular FormulaC33H36N4O5
Molecular Weight568.67 g/mol
Exact Mass568.27
IUPAC Namemethyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2ccc(C(=O)NC3CCN(C[C@H](O)c4ccnc5ccc(OC)cc45)CC3)cc2)c(C)c1
InChIInChI=1S/C33H36N4O5/c1-21-18-25(36-33(40)42-3)8-10-27(21)22-4-6-23(7-5-22)32(39)35-24-13-16-37(17-14-24)20-31(38)28-12-15-34-30-11-9-26(41-2)19-29(28)30/h4-12,15,18-19,24,31,38H,13-14,16-17,20H2,1-3H3,(H,35,39)(H,36,40)/t31-/m0/s1
InChIKeyUPKZYQMOZDIMGM-HKBQPEDESA-N
XLogP5.32
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate?
The IUPAC name of methyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate (CID 44535737) is methyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate is COC(=O)Nc1ccc(-c2ccc(C(=O)NC3CCN(C[C@H](O)c4ccnc5ccc(OC)cc45)CC3)cc2)c(C)c1.
What is the InChIKey of methyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate?
The InChIKey is UPKZYQMOZDIMGM-HKBQPEDESA-N. The full InChI is InChI=1S/C33H36N4O5/c1-21-18-25(36-33(40)42-3)8-10-27(21)22-4-6-23(7-5-22)32(39)35-24-13-16-37(17-14-24)20-31(38)28-12-15-34-30-11-9-26(41-2)19-29(28)30/h4-12,15,18-19,24,31,38H,13-14,16-17,20H2,1-3H3,(H,35,39)(H,36,40)/t31-/m0/s1.
What are the key properties of methyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate?
methyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate has a molecular weight of 568.67 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]carbamoyl]phenyl]-3-methylphenyl]carbamate is sourced from PubChem (CID 44535737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).