6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H34N8O2S — CID 155301145

IUPAC6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILES[H]N=S1CCC(COc2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OC)nc4)nc3)c3c(C#N)cnn3c2)CC1
InChIInChI=1S/C31H34N8O2S/c1-40-30-5-2-22(13-35-30)16-38-25-10-26(38)18-37(17-25)29-4-3-23(14-34-29)28-11-27(19-39-31(28)24(12-32)15-36-39)41-20-21-6-8-42(33)9-7-21/h2-5,11,13-15,19,21,25-26,33H,6-10,16-18,20H2,1H3
InChIKeyNOBJRWVXQJURNI-UHFFFAOYSA-N
MW582.73 g/mol
LogP4.30
Rot. Bonds8

About 6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155301145) has the molecular formula C31H34N8O2S and a molecular weight of 582.73 g/mol. Its IUPAC name is 6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155301145
Molecular FormulaC31H34N8O2S
Molecular Weight582.73 g/mol
Exact Mass582.25
IUPAC Name6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILES[H]N=S1CCC(COc2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OC)nc4)nc3)c3c(C#N)cnn3c2)CC1
InChIInChI=1S/C31H34N8O2S/c1-40-30-5-2-22(13-35-30)16-38-25-10-26(38)18-37(17-25)29-4-3-23(14-34-29)28-11-27(19-39-31(28)24(12-32)15-36-39)41-20-21-6-8-42(33)9-7-21/h2-5,11,13-15,19,21,25-26,33H,6-10,16-18,20H2,1H3
InChIKeyNOBJRWVXQJURNI-UHFFFAOYSA-N
XLogP4.30
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155301145) is 6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is [H]N=S1CCC(COc2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OC)nc4)nc3)c3c(C#N)cnn3c2)CC1.
What is the InChIKey of 6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is NOBJRWVXQJURNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O2S/c1-40-30-5-2-22(13-35-30)16-38-25-10-26(38)18-37(17-25)29-4-3-23(14-34-29)28-11-27(19-39-31(28)24(12-32)15-36-39)41-20-21-6-8-42(33)9-7-21/h2-5,11,13-15,19,21,25-26,33H,6-10,16-18,20H2,1H3.
What are the key properties of 6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 582.73 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-iminothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155301145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).