[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[(3aR,7aS)-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]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

C52H56N14O2 — CID 145330079

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

[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[(3aR,7aS)-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]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 145330079) has the molecular formula C52H56N14O2 and a molecular weight of 909.12 g/mol. Its IUPAC name is [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[(3aR,7aS)-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]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[(3aR,7aS)-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]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
• PubChem CID: 145330079
• Molecular Formula: C52H56N14O2
• Molecular Weight: 909.12 g/mol
• Exact Mass: 908.47
• IUPAC Name: [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[(3aR,7aS)-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]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
• SMILES: Cn1c(-c2cc3cc(C4C[C@H]5CCN(C(=O)c6cnc7c(c6)nc(-c6cc8cccnc8n6CC6CC6)n7C)C[C@H]5N4)cnc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H]4CCN[C@H]4C3)cnc21
• InChI: InChI=1S/C52H56N14O2/c1-61-47-39(59-49(61)43-20-33-4-3-12-54-45(33)65(43)25-29-5-6-29)19-37(24-57-47)52(68)64-15-11-32-17-38(58-42(32)28-64)35-16-34-21-44(66(26-30-7-8-30)46(34)55-22-35)50-60-40-18-36(23-56-48(40)62(50)2)51(67)63-14-10-31-9-13-53-41(31)27-63/h3-4,12,16,18-24,29-32,38,41-42,53,58H,5-11,13-15,17,25-28H2,1-2H3/t31-,32-,38?,41+,42-/m1/s1
• InChIKey: OJHJAQBIDNZGCU-NWIHXSKESA-N
• XLogP: 6.49
• TPSA: 161.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.12
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[(3aR,7aS)-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]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (CID 145330079) is [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[(3aR,7aS)-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]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.

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

The canonical SMILES for [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[(3aR,7aS)-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]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is Cn1c(-c2cc3cc(C4C[C@H]5CCN(C(=O)c6cnc7c(c6)nc(-c6cc8cccnc8n6CC6CC6)n7C)C[C@H]5N4)cnc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H]4CCN[C@H]4C3)cnc21.

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

The InChIKey is OJHJAQBIDNZGCU-NWIHXSKESA-N. The full InChI is InChI=1S/C52H56N14O2/c1-61-47-39(59-49(61)43-20-33-4-3-12-54-45(33)65(43)25-29-5-6-29)19-37(24-57-47)52(68)64-15-11-32-17-38(58-42(32)28-64)35-16-34-21-44(66(26-30-7-8-30)46(34)55-22-35)50-60-40-18-36(23-56-48(40)62(50)2)51(67)63-14-10-31-9-13-53-41(31)27-63/h3-4,12,16,18-24,29-32,38,41-42,53,58H,5-11,13-15,17,25-28H2,1-2H3/t31-,32-,38?,41+,42-/m1/s1.

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

[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[(3aR,7aS)-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]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 909.12 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[(3aR,7aS)-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]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 145330079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).