methyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate

C25H20ClN3O3 — CID 178036574

IUPACmethyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cncc3ccc(C(=O)N(C)c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C25H20ClN3O3/c1-29(21-11-7-19(26)8-12-21)24(30)17-3-4-18-14-27-15-23(22(18)13-17)16-5-9-20(10-6-16)28-25(31)32-2/h3-15H,1-2H3,(H,28,31)
InChIKeyZTDMYWSDZQMYLQ-UHFFFAOYSA-N
MW445.91 g/mol
LogP6.01
Rot. Bonds4

About methyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate

methyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate (PubChem CID 178036574) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is methyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate
PubChem CID178036574
Molecular FormulaC25H20ClN3O3
Molecular Weight445.91 g/mol
Exact Mass445.12
IUPAC Namemethyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cncc3ccc(C(=O)N(C)c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C25H20ClN3O3/c1-29(21-11-7-19(26)8-12-21)24(30)17-3-4-18-14-27-15-23(22(18)13-17)16-5-9-20(10-6-16)28-25(31)32-2/h3-15H,1-2H3,(H,28,31)
InChIKeyZTDMYWSDZQMYLQ-UHFFFAOYSA-N
XLogP6.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate with MolForge

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Related Compounds

4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide
CID 86282530
4-(4-chlorophenyl)isoquinoline-6-carboxamide;hydrochloride
CID 66730472
4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide
CID 86282803
N-(4-chlorophenyl)-4-isoquinolin-4-ylbenzamide
CID 69116670
6-chloro-N-(4-chlorophenyl)-N-methylpyridine-3-carboxamide
CID 18419490
4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410939
N-[4-[(4-chlorophenyl)-methylcarbamoyl]phenyl]-2-(4-methylphenyl)benzamide
CID 22010622
methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate
CID 110459510
4-chloro-N-[4-(3-hydroxypropylcarbamoylamino)phenyl]-N-methylbenzamide
CID 60577488
methyl N-[5-[2-[(4-fluorophenyl)-methylcarbamoyl]thieno[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate
CID 177337145
5-(4-chloroanilino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
CID 109244637
3-[(4-chlorophenyl)carbamoylamino]-N-methyl-N-phenylbenzamide
CID 17227739

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate (CID 178036574) is methyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cncc3ccc(C(=O)N(C)c4ccc(Cl)cc4)cc23)cc1.
What is the InChIKey of methyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate?
The InChIKey is ZTDMYWSDZQMYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3/c1-29(21-11-7-19(26)8-12-21)24(30)17-3-4-18-14-27-15-23(22(18)13-17)16-5-9-20(10-6-16)28-25(31)32-2/h3-15H,1-2H3,(H,28,31).
What are the key properties of methyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate?
methyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate has a molecular weight of 445.91 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-[(4-chlorophenyl)-methylcarbamoyl]isoquinolin-4-yl]phenyl]carbamate is sourced from PubChem (CID 178036574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).