2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone

C26H31ClN6O7S — CID 139898109

IUPAC2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
SMILESCN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5n4O)CC3CC(=O)N3CCOCC3)oc2C1
InChIInChI=1S/C26H31ClN6O7S/c1-29-5-4-20-22(16-29)40-25(28-20)26(35)32-7-6-31(15-19(32)14-23(34)30-8-10-39-11-9-30)41(37,38)24-13-17-12-18(27)2-3-21(17)33(24)36/h2-3,12-13,19,36H,4-11,14-16H2,1H3
InChIKeyGJDBZVZZVNAEMJ-UHFFFAOYSA-N
MW607.09 g/mol
LogP1.27
Rot. Bonds5

About 2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone

2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone (PubChem CID 139898109) has the molecular formula C26H31ClN6O7S and a molecular weight of 607.09 g/mol. Its IUPAC name is 2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
PubChem CID139898109
Molecular FormulaC26H31ClN6O7S
Molecular Weight607.09 g/mol
Exact Mass606.17
IUPAC Name2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
SMILESCN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5n4O)CC3CC(=O)N3CCOCC3)oc2C1
InChIInChI=1S/C26H31ClN6O7S/c1-29-5-4-20-22(16-29)40-25(28-20)26(35)32-7-6-31(15-19(32)14-23(34)30-8-10-39-11-9-30)41(37,38)24-13-17-12-18(27)2-3-21(17)33(24)36/h2-3,12-13,19,36H,4-11,14-16H2,1H3
InChIKeyGJDBZVZZVNAEMJ-UHFFFAOYSA-N
XLogP1.27
TPSA141.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.09
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone (CID 139898109) is 2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone is CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5n4O)CC3CC(=O)N3CCOCC3)oc2C1.
What is the InChIKey of 2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The InChIKey is GJDBZVZZVNAEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O7S/c1-29-5-4-20-22(16-29)40-25(28-20)26(35)32-7-6-31(15-19(32)14-23(34)30-8-10-39-11-9-30)41(37,38)24-13-17-12-18(27)2-3-21(17)33(24)36/h2-3,12-13,19,36H,4-11,14-16H2,1H3.
What are the key properties of 2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 607.09 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 139898109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).