[5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone

C33H34N2O3 — CID 102177058

IUPAC[5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)c2c(NC3CCCCC3)oc(-c3ccncc3)c2C(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C33H34N2O3/c1-20-10-12-22(3)26(18-20)30(36)28-29(31(37)27-19-21(2)11-13-23(27)4)33(35-25-8-6-5-7-9-25)38-32(28)24-14-16-34-17-15-24/h10-19,25,35H,5-9H2,1-4H3
InChIKeyOEYFFJHXCOIVCC-UHFFFAOYSA-N
MW506.65 g/mol
LogP7.78
Rot. Bonds7

About [5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone

[5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 102177058) has the molecular formula C33H34N2O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is [5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone
PubChem CID102177058
Molecular FormulaC33H34N2O3
Molecular Weight506.65 g/mol
Exact Mass506.26
IUPAC Name[5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)c2c(NC3CCCCC3)oc(-c3ccncc3)c2C(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C33H34N2O3/c1-20-10-12-22(3)26(18-20)30(36)28-29(31(37)27-19-21(2)11-13-23(27)4)33(35-25-8-6-5-7-9-25)38-32(28)24-14-16-34-17-15-24/h10-19,25,35H,5-9H2,1-4H3
InChIKeyOEYFFJHXCOIVCC-UHFFFAOYSA-N
XLogP7.78
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone (CID 102177058) is [5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone is Cc1ccc(C)c(C(=O)c2c(NC3CCCCC3)oc(-c3ccncc3)c2C(=O)c2cc(C)ccc2C)c1.
What is the InChIKey of [5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is OEYFFJHXCOIVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O3/c1-20-10-12-22(3)26(18-20)30(36)28-29(31(37)27-19-21(2)11-13-23(27)4)33(35-25-8-6-5-7-9-25)38-32(28)24-14-16-34-17-15-24/h10-19,25,35H,5-9H2,1-4H3.
What are the key properties of [5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone?
[5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 506.65 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclohexylamino)-4-(2,5-dimethylbenzoyl)-2-pyridin-4-ylfuran-3-yl]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 102177058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).