tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H33N3O4 — CID 166008774

About tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 166008774) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 166008774
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COC1=CC=C(c2[nH]c3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)nc3c2C)CC1OC
• InChI: InChI=1S/C26H33N3O4/c1-16-23(18-7-10-21(31-5)22(15-18)32-6)28-20-9-8-19(27-24(16)20)17-11-13-29(14-12-17)25(30)33-26(2,3)4/h7-11,22,28H,12-15H2,1-6H3
• InChIKey: QJJZDTKYKCBMBB-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 166008774) is tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC1=CC=C(c2[nH]c3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)nc3c2C)CC1OC.

What is the InChIKey of tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is QJJZDTKYKCBMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-16-23(18-7-10-21(31-5)22(15-18)32-6)28-20-9-8-19(27-24(16)20)17-11-13-29(14-12-17)25(30)33-26(2,3)4/h7-11,22,28H,12-15H2,1-6H3.

What are the key properties of tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 166008774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).