N-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide

C21H21N3O3S — CID 71156932

IUPACN-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide
SMILESCOc1c2c(c(N(C)S(C)=O)c3cccnc13)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C21H21N3O3S/c1-23(28(3)26)19-15-10-7-11-22-18(15)20(27-2)17-16(19)13-24(21(17)25)12-14-8-5-4-6-9-14/h4-11H,12-13H2,1-3H3
InChIKeyZNVUWDLYVGROJM-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.13
Rot. Bonds5

About N-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide

N-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide (PubChem CID 71156932) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide.

Molecular Properties

Compound NameN-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide
PubChem CID71156932
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide
SMILESCOc1c2c(c(N(C)S(C)=O)c3cccnc13)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C21H21N3O3S/c1-23(28(3)26)19-15-10-7-11-22-18(15)20(27-2)17-16(19)13-24(21(17)25)12-14-8-5-4-6-9-14/h4-11H,12-13H2,1-3H3
InChIKeyZNVUWDLYVGROJM-UHFFFAOYSA-N
XLogP3.13
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide?
The IUPAC name of N-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide (CID 71156932) is N-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide.
What is the SMILES notation for N-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide?
The canonical SMILES for N-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide is COc1c2c(c(N(C)S(C)=O)c3cccnc13)CN(Cc1ccccc1)C2=O.
What is the InChIKey of N-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide?
The InChIKey is ZNVUWDLYVGROJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-23(28(3)26)19-15-10-7-11-22-18(15)20(27-2)17-16(19)13-24(21(17)25)12-14-8-5-4-6-9-14/h4-11H,12-13H2,1-3H3.
What are the key properties of N-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide?
N-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide has a molecular weight of 395.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide is sourced from PubChem (CID 71156932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).