4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane

C45H58ClN13O2 — CID 157226731

IUPAC4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane
SMILESC.C.CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccnc(Cl)c32)nc2cccnc21.[C-]#[N+]c1nccc2c1n(Cc1nc3cccnc3n1CCC(C)C)c(=O)n2C(C)C
InChIInChI=1S/C22H25N7O.C21H25ClN6O.2CH4/c1-14(2)9-12-27-18(26-16-7-6-10-25-21(16)27)13-28-19-17(8-11-24-20(19)23-5)29(15(3)4)22(28)30;1-13(2)8-11-26-17(25-15-6-5-9-24-20(15)26)12-27-18-16(7-10-23-19(18)22)28(14(3)4)21(27)29;;/h6-8,10-11,14-15H,9,12-13H2,1-4H3;5-7,9-10,13-14H,8,11-12H2,1-4H3;2*1H4
InChIKeyATPWAZJKBAQPJG-UHFFFAOYSA-N
MW848.50 g/mol
LogP9.71
Rot. Bonds12

About 4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane

4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane (PubChem CID 157226731) has the molecular formula C45H58ClN13O2 and a molecular weight of 848.50 g/mol. Its IUPAC name is 4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane.

Molecular Properties

Compound Name4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane
PubChem CID157226731
Molecular FormulaC45H58ClN13O2
Molecular Weight848.50 g/mol
Exact Mass847.45
IUPAC Name4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane
SMILESC.C.CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccnc(Cl)c32)nc2cccnc21.[C-]#[N+]c1nccc2c1n(Cc1nc3cccnc3n1CCC(C)C)c(=O)n2C(C)C
InChIInChI=1S/C22H25N7O.C21H25ClN6O.2CH4/c1-14(2)9-12-27-18(26-16-7-6-10-25-21(16)27)13-28-19-17(8-11-24-20(19)23-5)29(15(3)4)22(28)30;1-13(2)8-11-26-17(25-15-6-5-9-24-20(15)26)12-27-18-16(7-10-23-19(18)22)28(14(3)4)21(27)29;;/h6-8,10-11,14-15H,9,12-13H2,1-4H3;5-7,9-10,13-14H,8,11-12H2,1-4H3;2*1H4
InChIKeyATPWAZJKBAQPJG-UHFFFAOYSA-N
XLogP9.71
TPSA145.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.50
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane?
The IUPAC name of 4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane (CID 157226731) is 4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane.
What is the SMILES notation for 4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane?
The canonical SMILES for 4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane is C.C.CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccnc(Cl)c32)nc2cccnc21.[C-]#[N+]c1nccc2c1n(Cc1nc3cccnc3n1CCC(C)C)c(=O)n2C(C)C.
What is the InChIKey of 4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane?
The InChIKey is ATPWAZJKBAQPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O.C21H25ClN6O.2CH4/c1-14(2)9-12-27-18(26-16-7-6-10-25-21(16)27)13-28-19-17(8-11-24-20(19)23-5)29(15(3)4)22(28)30;1-13(2)8-11-26-17(25-15-6-5-9-24-20(15)26)12-27-18-16(7-10-23-19(18)22)28(14(3)4)21(27)29;;/h6-8,10-11,14-15H,9,12-13H2,1-4H3;5-7,9-10,13-14H,8,11-12H2,1-4H3;2*1H4.
What are the key properties of 4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane?
4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane has a molecular weight of 848.50 g/mol, XLogP of 9.71, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane is sourced from PubChem (CID 157226731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).