6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine

C30H31N7O2 — CID 163509600

IUPAC6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])C1(c2ccccc2)CC(CCn2ccc3ccc(N4CCN(c5cccc6nccn56)CC4)nc32)C1
InChIInChI=1S/C30H31N7O2/c38-37(39)30(25-5-2-1-3-6-25)21-23(22-30)11-14-35-15-12-24-9-10-27(32-29(24)35)33-17-19-34(20-18-33)28-8-4-7-26-31-13-16-36(26)28/h1-10,12-13,15-16,23H,11,14,17-22H2
InChIKeyDBOKXDQMGHPHGQ-UHFFFAOYSA-N
MW521.63 g/mol
LogP4.98
Rot. Bonds7

About 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine

6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine (PubChem CID 163509600) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine
PubChem CID163509600
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])C1(c2ccccc2)CC(CCn2ccc3ccc(N4CCN(c5cccc6nccn56)CC4)nc32)C1
InChIInChI=1S/C30H31N7O2/c38-37(39)30(25-5-2-1-3-6-25)21-23(22-30)11-14-35-15-12-24-9-10-27(32-29(24)35)33-17-19-34(20-18-33)28-8-4-7-26-31-13-16-36(26)28/h1-10,12-13,15-16,23H,11,14,17-22H2
InChIKeyDBOKXDQMGHPHGQ-UHFFFAOYSA-N
XLogP4.98
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine (CID 163509600) is 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine is O=[N+]([O-])C1(c2ccccc2)CC(CCn2ccc3ccc(N4CCN(c5cccc6nccn56)CC4)nc32)C1.
What is the InChIKey of 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine?
The InChIKey is DBOKXDQMGHPHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c38-37(39)30(25-5-2-1-3-6-25)21-23(22-30)11-14-35-15-12-24-9-10-27(32-29(24)35)33-17-19-34(20-18-33)28-8-4-7-26-31-13-16-36(26)28/h1-10,12-13,15-16,23H,11,14,17-22H2.
What are the key properties of 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine?
6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine has a molecular weight of 521.63 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)-1-[2-(3-nitro-3-phenylcyclobutyl)ethyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 163509600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).