4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C34H30N6O3 — CID 172610178

IUPAC4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCc1cc(CN2C[C@H]3C[C@@H]2CO3)cc2c(=O)c(-c3cc(-c4ccc(C#N)cc4-c4nncn4C)cc(C4CC4)n3)coc12
InChIInChI=1S/C34H30N6O3/c1-19-7-21(14-40-15-25-12-24(40)16-42-25)9-28-32(41)29(17-43-33(19)28)31-11-23(10-30(37-31)22-4-5-22)26-6-3-20(13-35)8-27(26)34-38-36-18-39(34)2/h3,6-11,17-18,22,24-25H,4-5,12,14-16H2,1-2H3/t24-,25-/m1/s1
InChIKeyITUKEZCDNDHKCY-JWQCQUIFSA-N
MW570.65 g/mol
LogP5.35
Rot. Bonds6

About 4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 172610178) has the molecular formula C34H30N6O3 and a molecular weight of 570.65 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID172610178
Molecular FormulaC34H30N6O3
Molecular Weight570.65 g/mol
Exact Mass570.24
IUPAC Name4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCc1cc(CN2C[C@H]3C[C@@H]2CO3)cc2c(=O)c(-c3cc(-c4ccc(C#N)cc4-c4nncn4C)cc(C4CC4)n3)coc12
InChIInChI=1S/C34H30N6O3/c1-19-7-21(14-40-15-25-12-24(40)16-42-25)9-28-32(41)29(17-43-33(19)28)31-11-23(10-30(37-31)22-4-5-22)26-6-3-20(13-35)8-27(26)34-38-36-18-39(34)2/h3,6-11,17-18,22,24-25H,4-5,12,14-16H2,1-2H3/t24-,25-/m1/s1
InChIKeyITUKEZCDNDHKCY-JWQCQUIFSA-N
XLogP5.35
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 172610178) is 4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cc1cc(CN2C[C@H]3C[C@@H]2CO3)cc2c(=O)c(-c3cc(-c4ccc(C#N)cc4-c4nncn4C)cc(C4CC4)n3)coc12.
What is the InChIKey of 4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is ITUKEZCDNDHKCY-JWQCQUIFSA-N. The full InChI is InChI=1S/C34H30N6O3/c1-19-7-21(14-40-15-25-12-24(40)16-42-25)9-28-32(41)29(17-43-33(19)28)31-11-23(10-30(37-31)22-4-5-22)26-6-3-20(13-35)8-27(26)34-38-36-18-39(34)2/h3,6-11,17-18,22,24-25H,4-5,12,14-16H2,1-2H3/t24-,25-/m1/s1.
What are the key properties of 4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 570.65 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 172610178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).