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

C71H82N12O8S — CID 163649611

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

4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 163649611) has the molecular formula C71H82N12O8S and a molecular weight of 1263.58 g/mol. Its IUPAC name is 4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 163649611
• Molecular Formula: C71H82N12O8S
• Molecular Weight: 1263.58 g/mol
• Exact Mass: 1262.61
• IUPAC Name: 4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc(-c4cn(C)c(=O)c5[nH]ccc45)cn3)CC2)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(N5CCC(c6ccc(OCCN7CCN(C)C(=O)[C@H]7C)cc6)CC5)nc4)cn(C)c(=O)c32)cc1
• InChI: InChI=1S/C39H44N6O5S.C32H38N6O3/c1-27-5-12-33(13-6-27)51(48,49)45-20-17-34-35(26-42(4)39(47)37(34)45)31-9-14-36(40-25-31)44-18-15-30(16-19-44)29-7-10-32(11-8-29)50-24-23-43-22-21-41(3)38(46)28(43)2;1-22-31(39)35(2)16-17-37(22)18-19-41-26-7-4-23(5-8-26)24-11-14-38(15-12-24)29-9-6-25(20-34-29)28-21-36(3)32(40)30-27(28)10-13-33-30/h5-14,17,20,25-26,28,30H,15-16,18-19,21-24H2,1-4H3;4-10,13,20-22,24,33H,11-12,14-19H2,1-3H3/t28-;22-/m11/s1
• InChIKey: ILDBSJVKCXXSFR-RBSOHDIFSA-N
• XLogP: 8.73
• TPSA: 196.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.58
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 163649611) is 4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc(-c4cn(C)c(=O)c5[nH]ccc45)cn3)CC2)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(N5CCC(c6ccc(OCCN7CCN(C)C(=O)[C@H]7C)cc6)CC5)nc4)cn(C)c(=O)c32)cc1.

What is the InChIKey of 4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is ILDBSJVKCXXSFR-RBSOHDIFSA-N. The full InChI is InChI=1S/C39H44N6O5S.C32H38N6O3/c1-27-5-12-33(13-6-27)51(48,49)45-20-17-34-35(26-42(4)39(47)37(34)45)31-9-14-36(40-25-31)44-18-15-30(16-19-44)29-7-10-32(11-8-29)50-24-23-43-22-21-41(3)38(46)28(43)2;1-22-31(39)35(2)16-17-37(22)18-19-41-26-7-4-23(5-8-26)24-11-14-38(15-12-24)29-9-6-25(20-34-29)28-21-36(3)32(40)30-27(28)10-13-33-30/h5-14,17,20,25-26,28,30H,15-16,18-19,21-24H2,1-4H3;4-10,13,20-22,24,33H,11-12,14-19H2,1-3H3/t28-;22-/m11/s1.

What are the key properties of 4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 1263.58 g/mol, XLogP of 8.73, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 163649611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).