[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C55H61N13O4 — CID 129230083

IUPAC[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H]3CC(c4ccc5cc(-c6nc7cc(C(=O)N8CC[C@@H]9CCN[C@@H]9C8)cc(OC)c7n6C)n(CC6CC6)c5n4)N[C@H]3C2)cc2nc(-c3cc4cncnc4n3CC3CC3)n(C)c12
InChIInChI=1S/C55H61N13O4/c1-63-48-40(18-35(22-46(48)71-3)54(69)65-15-12-32-11-14-57-42(32)27-65)61-52(63)44-20-34-9-10-38(60-51(34)68(44)26-31-7-8-31)39-17-33-13-16-66(28-43(33)59-39)55(70)36-19-41-49(47(23-36)72-4)64(2)53(62-41)45-21-37-24-56-29-58-50(37)67(45)25-30-5-6-30/h9-10,18-24,29-33,39,42-43,57,59H,5-8,11-17,25-28H2,1-4H3/t32-,33-,39?,42+,43-/m0/s1
InChIKeyXSEJWUIIKORESF-GDNNMFBPSA-N
MW968.18 g/mol
LogP7.11
Rot. Bonds11

About [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 129230083) has the molecular formula C55H61N13O4 and a molecular weight of 968.18 g/mol. Its IUPAC name is [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID129230083
Molecular FormulaC55H61N13O4
Molecular Weight968.18 g/mol
Exact Mass967.50
IUPAC Name[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H]3CC(c4ccc5cc(-c6nc7cc(C(=O)N8CC[C@@H]9CCN[C@@H]9C8)cc(OC)c7n6C)n(CC6CC6)c5n4)N[C@H]3C2)cc2nc(-c3cc4cncnc4n3CC3CC3)n(C)c12
InChIInChI=1S/C55H61N13O4/c1-63-48-40(18-35(22-46(48)71-3)54(69)65-15-12-32-11-14-57-42(32)27-65)61-52(63)44-20-34-9-10-38(60-51(34)68(44)26-31-7-8-31)39-17-33-13-16-66(28-43(33)59-39)55(70)36-19-41-49(47(23-36)72-4)64(2)53(62-41)45-21-37-24-56-29-58-50(37)67(45)25-30-5-6-30/h9-10,18-24,29-33,39,42-43,57,59H,5-8,11-17,25-28H2,1-4H3/t32-,33-,39?,42+,43-/m0/s1
InChIKeyXSEJWUIIKORESF-GDNNMFBPSA-N
XLogP7.11
TPSA167.31 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.18
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 129230083) is [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC[C@H]3CC(c4ccc5cc(-c6nc7cc(C(=O)N8CC[C@@H]9CCN[C@@H]9C8)cc(OC)c7n6C)n(CC6CC6)c5n4)N[C@H]3C2)cc2nc(-c3cc4cncnc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is XSEJWUIIKORESF-GDNNMFBPSA-N. The full InChI is InChI=1S/C55H61N13O4/c1-63-48-40(18-35(22-46(48)71-3)54(69)65-15-12-32-11-14-57-42(32)27-65)61-52(63)44-20-34-9-10-38(60-51(34)68(44)26-31-7-8-31)39-17-33-13-16-66(28-43(33)59-39)55(70)36-19-41-49(47(23-36)72-4)64(2)53(62-41)45-21-37-24-56-29-58-50(37)67(45)25-30-5-6-30/h9-10,18-24,29-33,39,42-43,57,59H,5-8,11-17,25-28H2,1-4H3/t32-,33-,39?,42+,43-/m0/s1.
What are the key properties of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 968.18 g/mol, XLogP of 7.11, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[(3aS,7aR)-6-[2-[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-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]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 129230083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).