2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide)

C86H97N23O11 — CID 158446910

About 2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide)

2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide) (PubChem CID 158446910) has the molecular formula C86H97N23O11 and a molecular weight of 1628.87 g/mol. Its IUPAC name is 2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide).

Molecular Properties

• Compound Name: 2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide)
• PubChem CID: 158446910
• Molecular Formula: C86H97N23O11
• Molecular Weight: 1628.87 g/mol
• Exact Mass: 1627.77
• IUPAC Name: 2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide)
• SMILES: CC[C@H]1C[C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2CN1.CC[C@H]1C[C@H]2CCN(c3cc(C#N)ccn3)[C@H]2CN1C(=O)c1ccccc1-n1nccn1.N#Cc1ccnc(N2CC[C@@H]3C[C@@H](CO)N(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1.N#Cc1ccnc(N2CC[C@@H]3C[C@H](CO)N(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1.O=C=O.O=C=O
• InChI: InChI=1S/C24H25N7O.2C23H23N7O2.C14H26N2O2.2CO2/c1-2-19-14-18-8-12-29(23-13-17(15-25)7-9-26-23)22(18)16-30(19)24(32)20-5-3-4-6-21(20)31-27-10-11-28-31;2*24-13-16-5-7-25-22(11-16)28-10-6-17-12-18(15-31)29(14-21(17)28)23(32)19-3-1-2-4-20(19)30-26-8-9-27-30;1-5-11-8-10-6-7-16(12(10)9-15-11)13(17)18-14(2,3)4;2*2-1-3/h3-7,9-11,13,18-19,22H,2,8,12,14,16H2,1H3;2*1-5,7-9,11,17-18,21,31H,6,10,12,14-15H2;10-12,15H,5-9H2,1-4H3;;/t18-,19+,22+;17-,18+,21+;17-,18-,21+;10-,11+,12+;;/m1111../s1
• InChIKey: HDMRRRMPEJEBQX-GUXBRVDSSA-N
• XLogP: 7.54
• TPSA: 423.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1628.87
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide)?

The IUPAC name of 2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide) (CID 158446910) is 2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide).

What is the SMILES notation for 2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide)?

The canonical SMILES for 2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide) is CC[C@H]1C[C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2CN1.CC[C@H]1C[C@H]2CCN(c3cc(C#N)ccn3)[C@H]2CN1C(=O)c1ccccc1-n1nccn1.N#Cc1ccnc(N2CC[C@@H]3C[C@@H](CO)N(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1.N#Cc1ccnc(N2CC[C@@H]3C[C@H](CO)N(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1.O=C=O.O=C=O.

What is the InChIKey of 2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide)?

The InChIKey is HDMRRRMPEJEBQX-GUXBRVDSSA-N. The full InChI is InChI=1S/C24H25N7O.2C23H23N7O2.C14H26N2O2.2CO2/c1-2-19-14-18-8-12-29(23-13-17(15-25)7-9-26-23)22(18)16-30(19)24(32)20-5-3-4-6-21(20)31-27-10-11-28-31;2*24-13-16-5-7-25-22(11-16)28-10-6-17-12-18(15-31)29(14-21(17)28)23(32)19-3-1-2-4-20(19)30-26-8-9-27-30;1-5-11-8-10-6-7-16(12(10)9-15-11)13(17)18-14(2,3)4;2*2-1-3/h3-7,9-11,13,18-19,22H,2,8,12,14,16H2,1H3;2*1-5,7-9,11,17-18,21,31H,6,10,12,14-15H2;10-12,15H,5-9H2,1-4H3;;/t18-,19+,22+;17-,18+,21+;17-,18-,21+;10-,11+,12+;;/m1111../s1.

What are the key properties of 2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide)?

2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide) has a molecular weight of 1628.87 g/mol, XLogP of 7.54, 13 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,5S,7aR)-5-ethyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5R,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,5S,7aR)-5-(hydroxymethyl)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;tert-butyl (3aR,5S,7aR)-5-ethyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;bis(carbon dioxide) is sourced from PubChem (CID 158446910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).