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

C29H29N7O3 — CID 161259647

IUPAC7-[(1-hydroxycyclopropyl)methoxy]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5(O)CC5)cc5ncc(C#N)n45)cn2)C3)cn1
InChIInChI=1S/C29H29N7O3/c1-38-28-5-2-19(12-33-28)15-35-21-8-22(35)17-34(16-21)26-4-3-20(13-31-26)25-9-24(39-18-29(37)6-7-29)10-27-32-14-23(11-30)36(25)27/h2-5,9-10,12-14,21-22,37H,6-8,15-18H2,1H3
InChIKeyVCJPTFGIYDWHPL-UHFFFAOYSA-N
MW523.60 g/mol
LogP3.04
Rot. Bonds8

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

7-[(1-hydroxycyclopropyl)methoxy]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile (PubChem CID 161259647) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 7-[(1-hydroxycyclopropyl)methoxy]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name7-[(1-hydroxycyclopropyl)methoxy]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile
PubChem CID161259647
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name7-[(1-hydroxycyclopropyl)methoxy]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5(O)CC5)cc5ncc(C#N)n45)cn2)C3)cn1
InChIInChI=1S/C29H29N7O3/c1-38-28-5-2-19(12-33-28)15-35-21-8-22(35)17-34(16-21)26-4-3-20(13-31-26)25-9-24(39-18-29(37)6-7-29)10-27-32-14-23(11-30)36(25)27/h2-5,9-10,12-14,21-22,37H,6-8,15-18H2,1H3
InChIKeyVCJPTFGIYDWHPL-UHFFFAOYSA-N
XLogP3.04
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-hydroxycyclopropyl)methoxy]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile?
The IUPAC name of 7-[(1-hydroxycyclopropyl)methoxy]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile (CID 161259647) is 7-[(1-hydroxycyclopropyl)methoxy]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile.
What is the SMILES notation for 7-[(1-hydroxycyclopropyl)methoxy]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile?
The canonical SMILES for 7-[(1-hydroxycyclopropyl)methoxy]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5(O)CC5)cc5ncc(C#N)n45)cn2)C3)cn1.
What is the InChIKey of 7-[(1-hydroxycyclopropyl)methoxy]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile?
The InChIKey is VCJPTFGIYDWHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-38-28-5-2-19(12-33-28)15-35-21-8-22(35)17-34(16-21)26-4-3-20(13-31-26)25-9-24(39-18-29(37)6-7-29)10-27-32-14-23(11-30)36(25)27/h2-5,9-10,12-14,21-22,37H,6-8,15-18H2,1H3.
What are the key properties of 7-[(1-hydroxycyclopropyl)methoxy]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile?
7-[(1-hydroxycyclopropyl)methoxy]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile has a molecular weight of 523.60 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-hydroxycyclopropyl)methoxy]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile is sourced from PubChem (CID 161259647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).