2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile

C25H30N4O2 — CID 68999509

IUPAC2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(-c2cccc(O)c2)c(N2CCC(N(C)C)C2)c2oc(C(C)(C)C)nc2c1C#N
InChIInChI=1S/C25H30N4O2/c1-15-19(13-26)21-23(31-24(27-21)25(2,3)4)22(29-11-10-17(14-29)28(5)6)20(15)16-8-7-9-18(30)12-16/h7-9,12,17,30H,10-11,14H2,1-6H3
InChIKeyJJYPARQOIFPQQU-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.82
Rot. Bonds3

About 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile

2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68999509) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile
PubChem CID68999509
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(-c2cccc(O)c2)c(N2CCC(N(C)C)C2)c2oc(C(C)(C)C)nc2c1C#N
InChIInChI=1S/C25H30N4O2/c1-15-19(13-26)21-23(31-24(27-21)25(2,3)4)22(29-11-10-17(14-29)28(5)6)20(15)16-8-7-9-18(30)12-16/h7-9,12,17,30H,10-11,14H2,1-6H3
InChIKeyJJYPARQOIFPQQU-UHFFFAOYSA-N
XLogP4.82
TPSA76.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-aminophenyl)-2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 51042118
2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 52943291
2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 75969985
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 69195008
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584980
4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide
CID 86630843
3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid
CID 90839350
2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68585123
cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584519
4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide
CID 68587463
2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-ethyl-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68584869
2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile
CID 86630875

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile (CID 68999509) is 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile is Cc1c(-c2cccc(O)c2)c(N2CCC(N(C)C)C2)c2oc(C(C)(C)C)nc2c1C#N.
What is the InChIKey of 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is JJYPARQOIFPQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-15-19(13-26)21-23(31-24(27-21)25(2,3)4)22(29-11-10-17(14-29)28(5)6)20(15)16-8-7-9-18(30)12-16/h7-9,12,17,30H,10-11,14H2,1-6H3.
What are the key properties of 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile?
2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 418.54 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68999509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).