6-(2-imidazol-1-ylethoxy)-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

C30H29N9O2 — CID 134436862

IUPAC6-(2-imidazol-1-ylethoxy)-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
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCn5ccnc5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C30H29N9O2/c1-40-29-5-2-21(13-34-29)16-38-24-10-25(38)18-37(17-24)28-4-3-22(14-33-28)27-11-26(41-9-8-36-7-6-32-20-36)19-39-30(27)23(12-31)15-35-39/h2-7,11,13-15,19-20,24-25H,8-10,16-18H2,1H3
InChIKeyDNLWBCOETMFLER-UHFFFAOYSA-N
MW547.62 g/mol
LogP3.41
Rot. Bonds9

About 6-(2-imidazol-1-ylethoxy)-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-(2-imidazol-1-ylethoxy)-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 134436862) has the molecular formula C30H29N9O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 6-(2-imidazol-1-ylethoxy)-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-(2-imidazol-1-ylethoxy)-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 CID134436862
Molecular FormulaC30H29N9O2
Molecular Weight547.62 g/mol
Exact Mass547.24
IUPAC Name6-(2-imidazol-1-ylethoxy)-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
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCn5ccnc5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C30H29N9O2/c1-40-29-5-2-21(13-34-29)16-38-24-10-25(38)18-37(17-24)28-4-3-22(14-33-28)27-11-26(41-9-8-36-7-6-32-20-36)19-39-30(27)23(12-31)15-35-39/h2-7,11,13-15,19-20,24-25H,8-10,16-18H2,1H3
InChIKeyDNLWBCOETMFLER-UHFFFAOYSA-N
XLogP3.41
TPSA109.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-(2-imidazol-1-ylethoxy)-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-(2-imidazol-1-ylethoxy)-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-(2-imidazol-1-ylethoxy)-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 134436862) is 6-(2-imidazol-1-ylethoxy)-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-(2-imidazol-1-ylethoxy)-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-(2-imidazol-1-ylethoxy)-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 COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCn5ccnc5)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of 6-(2-imidazol-1-ylethoxy)-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 DNLWBCOETMFLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O2/c1-40-29-5-2-21(13-34-29)16-38-24-10-25(38)18-37(17-24)28-4-3-22(14-33-28)27-11-26(41-9-8-36-7-6-32-20-36)19-39-30(27)23(12-31)15-35-39/h2-7,11,13-15,19-20,24-25H,8-10,16-18H2,1H3.
What are the key properties of 6-(2-imidazol-1-ylethoxy)-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-(2-imidazol-1-ylethoxy)-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 547.62 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-imidazol-1-ylethoxy)-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 134436862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).