tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate

C28H32N4O3 — CID 171606749

About tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate (PubChem CID 171606749) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate
• PubChem CID: 171606749
• Molecular Formula: C28H32N4O3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.25
• IUPAC Name: tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C#N)c1c[nH]c2ncc(-c3cc4c(c(C5CCCN5C(=O)OC(C)(C)C)c3)COCC4)cc12
• InChI: InChI=1S/C28H32N4O3/c1-17(13-29)23-15-31-26-22(23)12-20(14-30-26)19-10-18-7-9-34-16-24(18)21(11-19)25-6-5-8-32(25)27(33)35-28(2,3)4/h10-12,14-15,17,25H,5-9,16H2,1-4H3,(H,30,31)
• InChIKey: BNVSWZGKBLXAMG-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 91.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate (CID 171606749) is tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate is CC(C#N)c1c[nH]c2ncc(-c3cc4c(c(C5CCCN5C(=O)OC(C)(C)C)c3)COCC4)cc12.

What is the InChIKey of tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate?

The InChIKey is BNVSWZGKBLXAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-17(13-29)23-15-31-26-22(23)12-20(14-30-26)19-10-18-7-9-34-16-24(18)21(11-19)25-6-5-8-32(25)27(33)35-28(2,3)4/h10-12,14-15,17,25H,5-9,16H2,1-4H3,(H,30,31).

What are the key properties of tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171606749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).