6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide

C28H28ClN5O4S — CID 156906184

IUPAC6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1(CNCc2cnn(C3CCS(=O)(=O)C3)c2)CCOc2ccc(Cl)cc21
InChIInChI=1S/C28H28ClN5O4S/c29-21-5-6-26-24(11-21)28(8-9-38-26,27(35)33-25-15-30-14-20-3-1-2-4-23(20)25)18-31-12-19-13-32-34(16-19)22-7-10-39(36,37)17-22/h1-6,11,13-16,22,31H,7-10,12,17-18H2,(H,33,35)
InChIKeyXUPGSFXHGWNLQS-UHFFFAOYSA-N
MW566.08 g/mol
LogP3.89
Rot. Bonds7

About 6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide

6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide (PubChem CID 156906184) has the molecular formula C28H28ClN5O4S and a molecular weight of 566.08 g/mol. Its IUPAC name is 6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
PubChem CID156906184
Molecular FormulaC28H28ClN5O4S
Molecular Weight566.08 g/mol
Exact Mass565.16
IUPAC Name6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1(CNCc2cnn(C3CCS(=O)(=O)C3)c2)CCOc2ccc(Cl)cc21
InChIInChI=1S/C28H28ClN5O4S/c29-21-5-6-26-24(11-21)28(8-9-38-26,27(35)33-25-15-30-14-20-3-1-2-4-23(20)25)18-31-12-19-13-32-34(16-19)22-7-10-39(36,37)17-22/h1-6,11,13-16,22,31H,7-10,12,17-18H2,(H,33,35)
InChIKeyXUPGSFXHGWNLQS-UHFFFAOYSA-N
XLogP3.89
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.08
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4R)-4-(aminomethyl)-6-chloro-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906816
6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide
CID 156906544
methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate
CID 156906323
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
(4R)-6-chloro-4-[[(2-imidazol-1-ylacetyl)amino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 169408272
(4R)-4-amino-6-chloro-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906460
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-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906572
1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine
CID 96540875
1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine
CID 96540881
6-chloro-3'-isoquinolin-4-ylspiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 156906822
6,7-dichloro-N-isoquinolin-4-yl-4-methoxy-2,3-dihydrochromene-4-carboxamide
CID 156906656

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?
The IUPAC name of 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) is 6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide.
What is the SMILES notation for 6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?
The canonical SMILES for 6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide is O=C(Nc1cncc2ccccc12)C1(CNCc2cnn(C3CCS(=O)(=O)C3)c2)CCOc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?
The InChIKey is XUPGSFXHGWNLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4S/c29-21-5-6-26-24(11-21)28(8-9-38-26,27(35)33-25-15-30-14-20-3-1-2-4-23(20)25)18-31-12-19-13-32-34(16-19)22-7-10-39(36,37)17-22/h1-6,11,13-16,22,31H,7-10,12,17-18H2,(H,33,35).
What are the key properties of 6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?
6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide has a molecular weight of 566.08 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide is sourced from PubChem (CID 156906184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).