2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine

C24H29ClN4O — CID 25050827

IUPAC2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine
SMILESCn1c(CN2C[C@@H]3C(COc4ccc(C(C)(C)C)cc4Cl)[C@@H]3C2)nc2cccnc21
InChIInChI=1S/C24H29ClN4O/c1-24(2,3)15-7-8-21(19(25)10-15)30-14-18-16-11-29(12-17(16)18)13-22-27-20-6-5-9-26-23(20)28(22)4/h5-10,16-18H,11-14H2,1-4H3/t16-,17+,18?
InChIKeyBSPVLKNTKWQVSP-JWTNVVGKSA-N
MW424.98 g/mol
LogP4.68
Rot. Bonds5

About 2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine

2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine (PubChem CID 25050827) has the molecular formula C24H29ClN4O and a molecular weight of 424.98 g/mol. Its IUPAC name is 2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine
PubChem CID25050827
Molecular FormulaC24H29ClN4O
Molecular Weight424.98 g/mol
Exact Mass424.20
IUPAC Name2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine
SMILESCn1c(CN2C[C@@H]3C(COc4ccc(C(C)(C)C)cc4Cl)[C@@H]3C2)nc2cccnc21
InChIInChI=1S/C24H29ClN4O/c1-24(2,3)15-7-8-21(19(25)10-15)30-14-18-16-11-29(12-17(16)18)13-22-27-20-6-5-9-26-23(20)28(22)4/h5-10,16-18H,11-14H2,1-4H3/t16-,17+,18?
InChIKeyBSPVLKNTKWQVSP-JWTNVVGKSA-N
XLogP4.68
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine (CID 25050827) is 2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine is Cn1c(CN2C[C@@H]3C(COc4ccc(C(C)(C)C)cc4Cl)[C@@H]3C2)nc2cccnc21.
What is the InChIKey of 2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine?
The InChIKey is BSPVLKNTKWQVSP-JWTNVVGKSA-N. The full InChI is InChI=1S/C24H29ClN4O/c1-24(2,3)15-7-8-21(19(25)10-15)30-14-18-16-11-29(12-17(16)18)13-22-27-20-6-5-9-26-23(20)28(22)4/h5-10,16-18H,11-14H2,1-4H3/t16-,17+,18?.
What are the key properties of 2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine?
2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine has a molecular weight of 424.98 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-6-[(4-tert-butyl-2-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 25050827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).