tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C30H33N5O4 — CID 70584755

About tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 70584755) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
• PubChem CID: 70584755
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
• SMILES: Cn1c2c(c3ccc(-n4ccc(OCC5CN6C=CC=CC6=N5)cc4=O)cc31)CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C30H33N5O4/c1-30(2,3)39-29(37)34-13-11-25-24(18-34)23-9-8-21(15-26(23)32(25)4)35-14-10-22(16-28(35)36)38-19-20-17-33-12-6-5-7-27(33)31-20/h5-10,12,14-16,20H,11,13,17-19H2,1-4H3
• InChIKey: KUPVLXDPLDDZGK-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 81.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The IUPAC name of tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 70584755) is tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The canonical SMILES for tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is Cn1c2c(c3ccc(-n4ccc(OCC5CN6C=CC=CC6=N5)cc4=O)cc31)CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The InChIKey is KUPVLXDPLDDZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-30(2,3)39-29(37)34-13-11-25-24(18-34)23-9-8-21(15-26(23)32(25)4)35-14-10-22(16-28(35)36)38-19-20-17-33-12-6-5-7-27(33)31-20/h5-10,12,14-16,20H,11,13,17-19H2,1-4H3.

What are the key properties of tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 527.63 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 70584755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).