tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H35N3O4 — CID 163692756

About tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 163692756) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 163692756
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COC(=O)C1=CC=C(Cn2ccc3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)cnc32)C(C)CC1
• InChI: InChI=1S/C28H35N3O4/c1-19-6-7-21(26(32)34-5)8-9-23(19)18-31-15-12-22-16-24(17-29-25(22)31)20-10-13-30(14-11-20)27(33)35-28(2,3)4/h8-10,12,15-17,19H,6-7,11,13-14,18H2,1-5H3
• InChIKey: JUIYEIYYMKEIKH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 163692756) is tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)C1=CC=C(Cn2ccc3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)cnc32)C(C)CC1.

What is the InChIKey of tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is JUIYEIYYMKEIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-19-6-7-21(26(32)34-5)8-9-23(19)18-31-15-12-22-16-24(17-29-25(22)31)20-10-13-30(14-11-20)27(33)35-28(2,3)4/h8-10,12,15-17,19H,6-7,11,13-14,18H2,1-5H3.

What are the key properties of tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 163692756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).