5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile

C29H31N7O2 — CID 155301204

IUPAC5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)C)cc5ncc(C#N)n45)cn2)C3)cn1
InChIInChI=1S/C29H31N7O2/c1-19(2)18-38-25-9-26(36-24(11-30)14-32-28(36)10-25)21-5-6-27(31-13-21)34-16-22-8-23(17-34)35(22)15-20-4-7-29(37-3)33-12-20/h4-7,9-10,12-14,19,22-23H,8,15-18H2,1-3H3
InChIKeyNFBNRDUUEYLGMG-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.17
Rot. Bonds8

About 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile

5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile (PubChem CID 155301204) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile
PubChem CID155301204
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)C)cc5ncc(C#N)n45)cn2)C3)cn1
InChIInChI=1S/C29H31N7O2/c1-19(2)18-38-25-9-26(36-24(11-30)14-32-28(36)10-25)21-5-6-27(31-13-21)34-16-22-8-23(17-34)35(22)15-20-4-7-29(37-3)33-12-20/h4-7,9-10,12-14,19,22-23H,8,15-18H2,1-3H3
InChIKeyNFBNRDUUEYLGMG-UHFFFAOYSA-N
XLogP4.17
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile?
The IUPAC name of 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile (CID 155301204) is 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)C)cc5ncc(C#N)n45)cn2)C3)cn1.
What is the InChIKey of 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile?
The InChIKey is NFBNRDUUEYLGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-19(2)18-38-25-9-26(36-24(11-30)14-32-28(36)10-25)21-5-6-27(31-13-21)34-16-22-8-23(17-34)35(22)15-20-4-7-29(37-3)33-12-20/h4-7,9-10,12-14,19,22-23H,8,15-18H2,1-3H3.
What are the key properties of 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile?
5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile has a molecular weight of 509.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155301204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).