2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C28H32N6O4 — CID 170635013

About 2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 170635013) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 170635013
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: 2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: Cc1ncc(NC(=O)CN2CCC[C@@H]2C)cc1NC(=O)c1cnc2[nH]c(C3=CCC4(COC4)OC3)cc2c1
• InChI: InChI=1S/C28H32N6O4/c1-17-4-3-7-34(17)13-25(35)31-22-10-23(18(2)29-12-22)33-27(36)21-8-20-9-24(32-26(20)30-11-21)19-5-6-28(38-14-19)15-37-16-28/h5,8-12,17H,3-4,6-7,13-16H2,1-2H3,(H,30,32)(H,31,35)(H,33,36)/t17-/m0/s1
• InChIKey: VJNCEPKIEJMCPV-KRWDZBQOSA-N
• XLogP: 3.51
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of 2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 170635013) is 2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for 2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for 2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is Cc1ncc(NC(=O)CN2CCC[C@@H]2C)cc1NC(=O)c1cnc2[nH]c(C3=CCC4(COC4)OC3)cc2c1.

What is the InChIKey of 2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is VJNCEPKIEJMCPV-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-17-4-3-7-34(17)13-25(35)31-22-10-23(18(2)29-12-22)33-27(36)21-8-20-9-24(32-26(20)30-11-21)19-5-6-28(38-14-19)15-37-16-28/h5,8-12,17H,3-4,6-7,13-16H2,1-2H3,(H,30,32)(H,31,35)(H,33,36)/t17-/m0/s1.

What are the key properties of 2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dioxaspiro[3.5]non-7-en-7-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 170635013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).