N-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide

C26H25N5O5S — CID 171675330

IUPACN-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide
SMILESCc1ncccc1C(=O)N1CC2NC(=O)c3ccc(C(=O)Nc4ccc(NS(C)(=O)=O)cc4)cc3C2C1
InChIInChI=1S/C26H25N5O5S/c1-15-19(4-3-11-27-15)26(34)31-13-22-21-12-16(5-10-20(21)25(33)29-23(22)14-31)24(32)28-17-6-8-18(9-7-17)30-37(2,35)36/h3-12,22-23,30H,13-14H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyHNRMSKXLBIZYTA-UHFFFAOYSA-N
MW519.58 g/mol
LogP2.37
Rot. Bonds5

About N-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide

N-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide (PubChem CID 171675330) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide
PubChem CID171675330
Molecular FormulaC26H25N5O5S
Molecular Weight519.58 g/mol
Exact Mass519.16
IUPAC NameN-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide
SMILESCc1ncccc1C(=O)N1CC2NC(=O)c3ccc(C(=O)Nc4ccc(NS(C)(=O)=O)cc4)cc3C2C1
InChIInChI=1S/C26H25N5O5S/c1-15-19(4-3-11-27-15)26(34)31-13-22-21-12-16(5-10-20(21)25(33)29-23(22)14-31)24(32)28-17-6-8-18(9-7-17)30-37(2,35)36/h3-12,22-23,30H,13-14H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyHNRMSKXLBIZYTA-UHFFFAOYSA-N
XLogP2.37
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide?
The IUPAC name of N-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide (CID 171675330) is N-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide.
What is the SMILES notation for N-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide?
The canonical SMILES for N-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide is Cc1ncccc1C(=O)N1CC2NC(=O)c3ccc(C(=O)Nc4ccc(NS(C)(=O)=O)cc4)cc3C2C1.
What is the InChIKey of N-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide?
The InChIKey is HNRMSKXLBIZYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-15-19(4-3-11-27-15)26(34)31-13-22-21-12-16(5-10-20(21)25(33)29-23(22)14-31)24(32)28-17-6-8-18(9-7-17)30-37(2,35)36/h3-12,22-23,30H,13-14H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide?
N-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methanesulfonamido)phenyl]-2-(2-methylpyridine-3-carbonyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-8-carboxamide is sourced from PubChem (CID 171675330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).