N-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide

C18H25N3O4S — CID 138384588

IUPACN-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(N(CC(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)S(C)(=O)=O)c1
InChIInChI=1S/C18H25N3O4S/c1-13-5-4-6-15(9-13)21(26(3,24)25)12-17(22)20-10-14-7-8-19(2)18(23)16(14)11-20/h4-6,9,14,16H,7-8,10-12H2,1-3H3/t14-,16+/m1/s1
InChIKeyONNDTGXUJATGRP-ZBFHGGJFSA-N
MW379.48 g/mol
LogP0.70
Rot. Bonds4

About N-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide

N-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide (PubChem CID 138384588) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide
PubChem CID138384588
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC NameN-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(N(CC(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)S(C)(=O)=O)c1
InChIInChI=1S/C18H25N3O4S/c1-13-5-4-6-15(9-13)21(26(3,24)25)12-17(22)20-10-14-7-8-19(2)18(23)16(14)11-20/h4-6,9,14,16H,7-8,10-12H2,1-3H3/t14-,16+/m1/s1
InChIKeyONNDTGXUJATGRP-ZBFHGGJFSA-N
XLogP0.70
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide?
The IUPAC name of N-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide (CID 138384588) is N-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide is Cc1cccc(N(CC(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide?
The InChIKey is ONNDTGXUJATGRP-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-13-5-4-6-15(9-13)21(26(3,24)25)12-17(22)20-10-14-7-8-19(2)18(23)16(14)11-20/h4-6,9,14,16H,7-8,10-12H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of N-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide?
N-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide has a molecular weight of 379.48 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 138384588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).