2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile

C37H31N7O2 — CID 90805948

IUPAC2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile
SMILESCc1cccc(-c2nc3c(o2)CCN(c2ccc(Cc4cccc(-c5nc6c(o5)CCN(c5ncccc5C#N)C6)c4)cn2)C3)c1
InChIInChI=1S/C37H31N7O2/c1-24-5-2-7-27(17-24)36-41-30-22-43(15-12-32(30)45-36)34-11-10-26(21-40-34)18-25-6-3-8-28(19-25)37-42-31-23-44(16-13-33(31)46-37)35-29(20-38)9-4-14-39-35/h2-11,14,17,19,21H,12-13,15-16,18,22-23H2,1H3
InChIKeyUCHWXXWFWGUSDL-UHFFFAOYSA-N
MW605.70 g/mol
LogP6.68
Rot. Bonds6

About 2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile

2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile (PubChem CID 90805948) has the molecular formula C37H31N7O2 and a molecular weight of 605.70 g/mol. Its IUPAC name is 2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile
PubChem CID90805948
Molecular FormulaC37H31N7O2
Molecular Weight605.70 g/mol
Exact Mass605.25
IUPAC Name2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile
SMILESCc1cccc(-c2nc3c(o2)CCN(c2ccc(Cc4cccc(-c5nc6c(o5)CCN(c5ncccc5C#N)C6)c4)cn2)C3)c1
InChIInChI=1S/C37H31N7O2/c1-24-5-2-7-27(17-24)36-41-30-22-43(15-12-32(30)45-36)34-11-10-26(21-40-34)18-25-6-3-8-28(19-25)37-42-31-23-44(16-13-33(31)46-37)35-29(20-38)9-4-14-39-35/h2-11,14,17,19,21H,12-13,15-16,18,22-23H2,1H3
InChIKeyUCHWXXWFWGUSDL-UHFFFAOYSA-N
XLogP6.68
TPSA108.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile (CID 90805948) is 2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile is Cc1cccc(-c2nc3c(o2)CCN(c2ccc(Cc4cccc(-c5nc6c(o5)CCN(c5ncccc5C#N)C6)c4)cn2)C3)c1.
What is the InChIKey of 2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile?
The InChIKey is UCHWXXWFWGUSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N7O2/c1-24-5-2-7-27(17-24)36-41-30-22-43(15-12-32(30)45-36)34-11-10-26(21-40-34)18-25-6-3-8-28(19-25)37-42-31-23-44(16-13-33(31)46-37)35-29(20-38)9-4-14-39-35/h2-11,14,17,19,21H,12-13,15-16,18,22-23H2,1H3.
What are the key properties of 2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile?
2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile has a molecular weight of 605.70 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[6-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyridinyl]methyl]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 90805948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).