2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile

C32H32N6O2 — CID 146274747

About 2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile

2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile (PubChem CID 146274747) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile
• PubChem CID: 146274747
• Molecular Formula: C32H32N6O2
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.26
• IUPAC Name: 2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile
• SMILES: CN1CCCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N6CC7(COC7)C6)cc5)c4c3)cc2C#N)CC1
• InChI: InChI=1S/C32H32N6O2/c1-36-9-2-10-37(12-11-36)29-8-7-24(13-25(29)15-33)26-14-27-28(17-35-30(27)34-16-26)22-3-5-23(6-4-22)31(39)38-18-32(19-38)20-40-21-32/h3-8,13-14,16-17H,2,9-12,18-21H2,1H3,(H,34,35)
• InChIKey: KIMPMHIABFUKIQ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 88.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile?

The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile (CID 146274747) is 2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile.

What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile?

The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile is CN1CCCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N6CC7(COC7)C6)cc5)c4c3)cc2C#N)CC1.

What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile?

The InChIKey is KIMPMHIABFUKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2/c1-36-9-2-10-37(12-11-36)29-8-7-24(13-25(29)15-33)26-14-27-28(17-35-30(27)34-16-26)22-3-5-23(6-4-22)31(39)38-18-32(19-38)20-40-21-32/h3-8,13-14,16-17H,2,9-12,18-21H2,1H3,(H,34,35).

What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile?

2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile has a molecular weight of 532.65 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile is sourced from PubChem (CID 146274747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).