2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide

C30H36N6O2 — CID 177353206

About 2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide

2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide (PubChem CID 177353206) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
• PubChem CID: 177353206
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: 2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
• SMILES: CNc1ccn(-c2ccnc3c2cc(CN2CC[C@H](c4ccc(C(N)=O)c(C)c4C)C[C@H]2C)n3C)c(=O)c1
• InChI: InChI=1S/C30H36N6O2/c1-18-14-21(24-6-7-25(29(31)38)20(3)19(24)2)9-12-35(18)17-23-16-26-27(8-11-33-30(26)34(23)5)36-13-10-22(32-4)15-28(36)37/h6-8,10-11,13,15-16,18,21,32H,9,12,14,17H2,1-5H3,(H2,31,38)/t18-,21+/m1/s1
• InChIKey: YDHDLMGHLYFUDR-NQIIRXRSSA-N
• XLogP: 4.25
• TPSA: 98.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?

The IUPAC name of 2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide (CID 177353206) is 2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?

The canonical SMILES for 2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide is CNc1ccn(-c2ccnc3c2cc(CN2CC[C@H](c4ccc(C(N)=O)c(C)c4C)C[C@H]2C)n3C)c(=O)c1.

What is the InChIKey of 2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?

The InChIKey is YDHDLMGHLYFUDR-NQIIRXRSSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-18-14-21(24-6-7-25(29(31)38)20(3)19(24)2)9-12-35(18)17-23-16-26-27(8-11-33-30(26)34(23)5)36-13-10-22(32-4)15-28(36)37/h6-8,10-11,13,15-16,18,21,32H,9,12,14,17H2,1-5H3,(H2,31,38)/t18-,21+/m1/s1.

What are the key properties of 2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?

2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide has a molecular weight of 512.66 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-4-[(2R,4S)-2-methyl-1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 177353206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).