methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate

C22H20ClN3O4 — CID 156906323

IUPACmethyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate
SMILESCOC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21
InChIInChI=1S/C22H20ClN3O4/c1-29-21(28)25-13-22(8-9-30-19-7-6-15(23)10-17(19)22)20(27)26-18-12-24-11-14-4-2-3-5-16(14)18/h2-7,10-12H,8-9,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyXCYDEVNRWFWHLA-UHFFFAOYSA-N
MW425.87 g/mol
LogP3.90
Rot. Bonds4

About methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate

methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate (PubChem CID 156906323) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate
PubChem CID156906323
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Namemethyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate
SMILESCOC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21
InChIInChI=1S/C22H20ClN3O4/c1-29-21(28)25-13-22(8-9-30-19-7-6-15(23)10-17(19)22)20(27)26-18-12-24-11-14-4-2-3-5-16(14)18/h2-7,10-12H,8-9,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyXCYDEVNRWFWHLA-UHFFFAOYSA-N
XLogP3.90
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(aminomethyl)-6-chloro-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906816
(4R)-6-chloro-4-[[(2-imidazol-1-ylacetyl)amino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 169408272
6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide
CID 156906544
(4R)-4-amino-6-chloro-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906460
6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906205
6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906184
6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906572
6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide
CID 169423065
6,7-dichloro-N-isoquinolin-4-yl-4-methoxy-2,3-dihydrochromene-4-carboxamide
CID 156906656
6-chloro-3'-isoquinolin-4-ylspiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 156906822
6,8-difluoro-N-isoquinolin-4-yl-4-methoxy-2,3-dihydrochromene-4-carboxamide
CID 156906497
5-chloro-N-isoquinolin-4-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 156907081

Frequently Asked Questions

What is the IUPAC name of methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate?
The IUPAC name of methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate (CID 156906323) is methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate is COC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21.
What is the InChIKey of methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate?
The InChIKey is XCYDEVNRWFWHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-29-21(28)25-13-22(8-9-30-19-7-6-15(23)10-17(19)22)20(27)26-18-12-24-11-14-4-2-3-5-16(14)18/h2-7,10-12H,8-9,13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate?
methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate has a molecular weight of 425.87 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate is sourced from PubChem (CID 156906323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).