[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

C50H54N14O2 — CID 129236563

About [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 129236563) has the molecular formula C50H54N14O2 and a molecular weight of 883.08 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
• PubChem CID: 129236563
• Molecular Formula: C50H54N14O2
• Molecular Weight: 883.08 g/mol
• Exact Mass: 882.46
• IUPAC Name: [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
• SMILES: Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC4CC(c5cnc6c(c5)cc(-c5nc7cc(C(=O)N8CCC[C@@H](N)C8)cnc7n5C)n6CC5CC5)NC4C3)cnc21
• InChI: InChI=1S/C50H54N14O2/c1-59-45-39(57-47(59)41-19-31-5-3-12-52-43(31)63(41)24-28-7-8-28)18-35(23-55-45)50(66)62-14-11-30-16-37(56-40(30)27-62)33-15-32-20-42(64(25-29-9-10-29)44(32)53-21-33)48-58-38-17-34(22-54-46(38)60(48)2)49(65)61-13-4-6-36(51)26-61/h3,5,12,15,17-23,28-30,36-37,40,56H,4,6-11,13-14,16,24-27,51H2,1-2H3/t30?,36-,37?,40?/m1/s1
• InChIKey: ZUPJPLDRWVIXEW-WRCCKSIVSA-N
• XLogP: 6.23
• TPSA: 175.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.08
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?

The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (CID 129236563) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.

What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?

The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC4CC(c5cnc6c(c5)cc(-c5nc7cc(C(=O)N8CCC[C@@H](N)C8)cnc7n5C)n6CC5CC5)NC4C3)cnc21.

What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?

The InChIKey is ZUPJPLDRWVIXEW-WRCCKSIVSA-N. The full InChI is InChI=1S/C50H54N14O2/c1-59-45-39(57-47(59)41-19-31-5-3-12-52-43(31)63(41)24-28-7-8-28)18-35(23-55-45)50(66)62-14-11-30-16-37(56-40(30)27-62)33-15-32-20-42(64(25-29-9-10-29)44(32)53-21-33)48-58-38-17-34(22-54-46(38)60(48)2)49(65)61-13-4-6-36(51)26-61/h3,5,12,15,17-23,28-30,36-37,40,56H,4,6-11,13-14,16,24-27,51H2,1-2H3/t30?,36-,37?,40?/m1/s1.

What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 883.08 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-[6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 129236563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).