6-(1-imino-1-oxothian-4-yl)oxy-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

C30H32N8O3S — CID 155301104

IUPAC6-(1-imino-1-oxothian-4-yl)oxy-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=S1(=O)CCC(Oc2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OC)nc4)nc3)c3c(C#N)cnn3c2)CC1
InChIInChI=1S/C30H32N8O3S/c1-40-29-5-2-20(13-34-29)16-37-23-10-24(37)18-36(17-23)28-4-3-21(14-33-28)27-11-26(19-38-30(27)22(12-31)15-35-38)41-25-6-8-42(32,39)9-7-25/h2-5,11,13-15,19,23-25,32H,6-10,16-18H2,1H3
InChIKeyHMXYZQPOWZEBBM-UHFFFAOYSA-N
MW584.71 g/mol
LogP3.72
Rot. Bonds7

About 6-(1-imino-1-oxothian-4-yl)oxy-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-imino-1-oxothian-4-yl)oxy-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 155301104) has the molecular formula C30H32N8O3S and a molecular weight of 584.71 g/mol. Its IUPAC name is 6-(1-imino-1-oxothian-4-yl)oxy-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-imino-1-oxothian-4-yl)oxy-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 CID155301104
Molecular FormulaC30H32N8O3S
Molecular Weight584.71 g/mol
Exact Mass584.23
IUPAC Name6-(1-imino-1-oxothian-4-yl)oxy-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=S1(=O)CCC(Oc2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OC)nc4)nc3)c3c(C#N)cnn3c2)CC1
InChIInChI=1S/C30H32N8O3S/c1-40-29-5-2-20(13-34-29)16-37-23-10-24(37)18-36(17-23)28-4-3-21(14-33-28)27-11-26(19-38-30(27)22(12-31)15-35-38)41-25-6-8-42(32,39)9-7-25/h2-5,11,13-15,19,23-25,32H,6-10,16-18H2,1H3
InChIKeyHMXYZQPOWZEBBM-UHFFFAOYSA-N
XLogP3.72
TPSA132.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-(1-imino-1-oxothian-4-yl)oxy-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-imino-1-oxothian-4-yl)oxy-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-imino-1-oxothian-4-yl)oxy-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 155301104) is 6-(1-imino-1-oxothian-4-yl)oxy-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-imino-1-oxothian-4-yl)oxy-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-imino-1-oxothian-4-yl)oxy-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=S1(=O)CCC(Oc2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OC)nc4)nc3)c3c(C#N)cnn3c2)CC1.
What is the InChIKey of 6-(1-imino-1-oxothian-4-yl)oxy-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 HMXYZQPOWZEBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3S/c1-40-29-5-2-20(13-34-29)16-37-23-10-24(37)18-36(17-23)28-4-3-21(14-33-28)27-11-26(19-38-30(27)22(12-31)15-35-38)41-25-6-8-42(32,39)9-7-25/h2-5,11,13-15,19,23-25,32H,6-10,16-18H2,1H3.
What are the key properties of 6-(1-imino-1-oxothian-4-yl)oxy-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-imino-1-oxothian-4-yl)oxy-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 584.71 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-imino-1-oxothian-4-yl)oxy-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 155301104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).