6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide

C27H33N5O6S — CID 118394192

IUPAC6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)c4cc(OCC5CCCOC5)nc(C5CC5)c4)C[C@@H]3C2)nc1
InChIInChI=1S/C27H33N5O6S/c28-39(35,36)22-5-6-23(29-10-22)27(34)32-13-20-11-31(12-21(20)14-32)26(33)19-8-24(18-3-4-18)30-25(9-19)38-16-17-2-1-7-37-15-17/h5-6,8-10,17-18,20-21H,1-4,7,11-16H2,(H2,28,35,36)/t17?,20-,21-/m1/s1
InChIKeyVOPKNELFOUYEOQ-LTGQRPFBSA-N
MW555.66 g/mol
LogP1.65
Rot. Bonds7

About 6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide

6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide (PubChem CID 118394192) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is 6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide
PubChem CID118394192
Molecular FormulaC27H33N5O6S
Molecular Weight555.66 g/mol
Exact Mass555.22
IUPAC Name6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)c4cc(OCC5CCCOC5)nc(C5CC5)c4)C[C@@H]3C2)nc1
InChIInChI=1S/C27H33N5O6S/c28-39(35,36)22-5-6-23(29-10-22)27(34)32-13-20-11-31(12-21(20)14-32)26(33)19-8-24(18-3-4-18)30-25(9-19)38-16-17-2-1-7-37-15-17/h5-6,8-10,17-18,20-21H,1-4,7,11-16H2,(H2,28,35,36)/t17?,20-,21-/m1/s1
InChIKeyVOPKNELFOUYEOQ-LTGQRPFBSA-N
XLogP1.65
TPSA145.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

Chem-US-00043
CID 118394308
US10913745, Example 1.13
CID 86299028
Chem-US-00038
CID 118394117
US9802944, Example 2.14
CID 118394126
6-(cyclopropylmethoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pyridine-3-sulfonamide
CID 89657217
6-(cyclopropylmethoxy)-N-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pyridine-3-sulfonamide
CID 89657594
6-(cyclopropylmethoxy)-N,N-diethyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pyridine-3-sulfonamide
CID 89657638
US11098048, Example 1.04
CID 118394109
US9802944, Example 1
CID 118394087
Chem-US-00045
CID 118394098
Chem-US-00040
CID 118394113
US9802944, Example 2.27
CID 118394119

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide?
The IUPAC name of 6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide (CID 118394192) is 6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide is NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)c4cc(OCC5CCCOC5)nc(C5CC5)c4)C[C@@H]3C2)nc1.
What is the InChIKey of 6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide?
The InChIKey is VOPKNELFOUYEOQ-LTGQRPFBSA-N. The full InChI is InChI=1S/C27H33N5O6S/c28-39(35,36)22-5-6-23(29-10-22)27(34)32-13-20-11-31(12-21(20)14-32)26(33)19-8-24(18-3-4-18)30-25(9-19)38-16-17-2-1-7-37-15-17/h5-6,8-10,17-18,20-21H,1-4,7,11-16H2,(H2,28,35,36)/t17?,20-,21-/m1/s1.
What are the key properties of 6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide?
6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide has a molecular weight of 555.66 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-3-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide is sourced from PubChem (CID 118394192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).