methyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate

C37H32N4O5S — CID 146634919

IUPACmethyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(=O)n(C3CC3)c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H32N4O5S/c1-46-37(43)32-22-38-36(39(23-26-11-5-2-6-12-26)24-27-13-7-3-8-14-27)35-31(32)21-33(28-17-20-34(42)40(25-28)29-18-19-29)41(35)47(44,45)30-15-9-4-10-16-30/h2-17,20-22,25,29H,18-19,23-24H2,1H3
InChIKeyDFTOCHFJULEOCZ-UHFFFAOYSA-N
MW644.75 g/mol
LogP6.43
Rot. Bonds10

About methyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634919) has the molecular formula C37H32N4O5S and a molecular weight of 644.75 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634919
Molecular FormulaC37H32N4O5S
Molecular Weight644.75 g/mol
Exact Mass644.21
IUPAC Namemethyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(=O)n(C3CC3)c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H32N4O5S/c1-46-37(43)32-22-38-36(39(23-26-11-5-2-6-12-26)24-27-13-7-3-8-14-27)35-31(32)21-33(28-17-20-34(42)40(25-28)29-18-19-29)41(35)47(44,45)30-15-9-4-10-16-30/h2-17,20-22,25,29H,18-19,23-24H2,1H3
InChIKeyDFTOCHFJULEOCZ-UHFFFAOYSA-N
XLogP6.43
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

CID 146634361
CID 146634361
CID 146634362
CID 146634362
CID 146634497
CID 146634497
CID 146634907
CID 146634907
CID 146634921
CID 146634921
CID 146635187
CID 146635187
CID 146635210
CID 146635210
CID 146635248
CID 146635248
CID 172853241
CID 172853241
CID 15866754
CID 15866754
CID 176435493
CID 176435493
CID 146592263
CID 146592263

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634919) is methyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(=O)n(C3CC3)c1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is DFTOCHFJULEOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O5S/c1-46-37(43)32-22-38-36(39(23-26-11-5-2-6-12-26)24-27-13-7-3-8-14-27)35-31(32)21-33(28-17-20-34(42)40(25-28)29-18-19-29)41(35)47(44,45)30-15-9-4-10-16-30/h2-17,20-22,25,29H,18-19,23-24H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 644.75 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-(1-cyclopropyl-6-oxo-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).