(6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate

C28H35N3O8S — CID 129111309

IUPAC(6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate
SMILESCCC(CC)n1cc(OC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C28H35N3O8S/c1-5-20(6-2)31-18-25(21-15-23(36-3)24(37-4)16-22(21)27(31)32)39-28(33)29-17-19-9-7-8-10-26(19)40(34,35)30-11-13-38-14-12-30/h7-10,15-16,18,20H,5-6,11-14,17H2,1-4H3,(H,29,33)
InChIKeyLQCYSSHBACHMPO-UHFFFAOYSA-N
MW573.67 g/mol
LogP3.69
Rot. Bonds10

About (6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate

(6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate (PubChem CID 129111309) has the molecular formula C28H35N3O8S and a molecular weight of 573.67 g/mol. Its IUPAC name is (6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate.

Molecular Properties

Compound Name(6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate
PubChem CID129111309
Molecular FormulaC28H35N3O8S
Molecular Weight573.67 g/mol
Exact Mass573.21
IUPAC Name(6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate
SMILESCCC(CC)n1cc(OC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C28H35N3O8S/c1-5-20(6-2)31-18-25(21-15-23(36-3)24(37-4)16-22(21)27(31)32)39-28(33)29-17-19-9-7-8-10-26(19)40(34,35)30-11-13-38-14-12-30/h7-10,15-16,18,20H,5-6,11-14,17H2,1-4H3,(H,29,33)
InChIKeyLQCYSSHBACHMPO-UHFFFAOYSA-N
XLogP3.69
TPSA125.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 46445553
N-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-ylsulfonylbenzamide
CID 55625521
2-(2-bromo-4-methylphenoxy)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 24582308
2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913244
N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propan-2-amine
CID 60721221
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 24582298
2-(difluoromethoxy)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]benzamide
CID 30955346
2-(2-chlorophenyl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 15944808
N-[(2-methoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6492353
2-(benzotriazol-1-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 24582303
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[(2-methoxyphenyl)methylamino]acetamide
CID 3791906
6-methyl-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 18149126

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate?
The IUPAC name of (6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate (CID 129111309) is (6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate.
What is the SMILES notation for (6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate?
The canonical SMILES for (6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate is CCC(CC)n1cc(OC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of (6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate?
The InChIKey is LQCYSSHBACHMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O8S/c1-5-20(6-2)31-18-25(21-15-23(36-3)24(37-4)16-22(21)27(31)32)39-28(33)29-17-19-9-7-8-10-26(19)40(34,35)30-11-13-38-14-12-30/h7-10,15-16,18,20H,5-6,11-14,17H2,1-4H3,(H,29,33).
What are the key properties of (6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate?
(6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate has a molecular weight of 573.67 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate is sourced from PubChem (CID 129111309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).