4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

C37H36N6O5S — CID 163771729

IUPAC4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5cc(-c6ccc(OCCN7CCN(C)C(=O)[C@H]7C)nc6)ccc5n4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C37H36N6O5S/c1-24-5-10-29(11-6-24)49(46,47)43-16-15-30-31(23-41(4)37(45)35(30)43)33-13-8-27-21-26(7-12-32(27)39-33)28-9-14-34(38-22-28)48-20-19-42-18-17-40(3)36(44)25(42)2/h5-16,21-23,25H,17-20H2,1-4H3/t25-/m1/s1
InChIKeyUTFLJLUQDNMFQQ-RUZDIDTESA-N
MW676.80 g/mol
LogP4.70
Rot. Bonds8

About 4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 163771729) has the molecular formula C37H36N6O5S and a molecular weight of 676.80 g/mol. Its IUPAC name is 4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
PubChem CID163771729
Molecular FormulaC37H36N6O5S
Molecular Weight676.80 g/mol
Exact Mass676.25
IUPAC Name4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5cc(-c6ccc(OCCN7CCN(C)C(=O)[C@H]7C)nc6)ccc5n4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C37H36N6O5S/c1-24-5-10-29(11-6-24)49(46,47)43-16-15-30-31(23-41(4)37(45)35(30)43)33-13-8-27-21-26(7-12-32(27)39-33)28-9-14-34(38-22-28)48-20-19-42-18-17-40(3)36(44)25(42)2/h5-16,21-23,25H,17-20H2,1-4H3/t25-/m1/s1
InChIKeyUTFLJLUQDNMFQQ-RUZDIDTESA-N
XLogP4.70
TPSA119.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.80
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (CID 163771729) is 4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5cc(-c6ccc(OCCN7CCN(C)C(=O)[C@H]7C)nc6)ccc5n4)cn(C)c(=O)c32)cc1.
What is the InChIKey of 4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The InChIKey is UTFLJLUQDNMFQQ-RUZDIDTESA-N. The full InChI is InChI=1S/C37H36N6O5S/c1-24-5-10-29(11-6-24)49(46,47)43-16-15-30-31(23-41(4)37(45)35(30)43)33-13-8-27-21-26(7-12-32(27)39-33)28-9-14-34(38-22-28)48-20-19-42-18-17-40(3)36(44)25(42)2/h5-16,21-23,25H,17-20H2,1-4H3/t25-/m1/s1.
What are the key properties of 4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 676.80 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 163771729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).