(4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C33H42N4O3S — CID 98445260

IUPAC(4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCc1ccccc1-n1nc(C(C)(C)C)c2c1N(CC(=O)N1CCC(C)CC1)C(=O)CS[C@@H]2c1ccc(OC)cc1
InChIInChI=1S/C33H42N4O3S/c1-7-23-10-8-9-11-26(23)37-32-29(31(34-37)33(3,4)5)30(24-12-14-25(40-6)15-13-24)41-21-28(39)36(32)20-27(38)35-18-16-22(2)17-19-35/h8-15,22,30H,7,16-21H2,1-6H3/t30-/m1/s1
InChIKeyKWAXZSZACQZMCA-SSEXGKCCSA-N
MW574.79 g/mol
LogP6.17
Rot. Bonds6

About (4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 98445260) has the molecular formula C33H42N4O3S and a molecular weight of 574.79 g/mol. Its IUPAC name is (4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID98445260
Molecular FormulaC33H42N4O3S
Molecular Weight574.79 g/mol
Exact Mass574.30
IUPAC Name(4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCc1ccccc1-n1nc(C(C)(C)C)c2c1N(CC(=O)N1CCC(C)CC1)C(=O)CS[C@@H]2c1ccc(OC)cc1
InChIInChI=1S/C33H42N4O3S/c1-7-23-10-8-9-11-26(23)37-32-29(31(34-37)33(3,4)5)30(24-12-14-25(40-6)15-13-24)41-21-28(39)36(32)20-27(38)35-18-16-22(2)17-19-35/h8-15,22,30H,7,16-21H2,1-6H3/t30-/m1/s1
InChIKeyKWAXZSZACQZMCA-SSEXGKCCSA-N
XLogP6.17
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.79
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42812800
3-tert-butyl-1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799160
3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813791
(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98426703
(4S)-3-tert-butyl-4-(3-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98440626
(4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 93289135
1-(2-chlorophenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83273183
(4S)-3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98440698
(4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98342356
4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 46136886
4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813773
3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83279704

Frequently Asked Questions

What is the IUPAC name of (4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 98445260) is (4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is CCc1ccccc1-n1nc(C(C)(C)C)c2c1N(CC(=O)N1CCC(C)CC1)C(=O)CS[C@@H]2c1ccc(OC)cc1.
What is the InChIKey of (4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is KWAXZSZACQZMCA-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H42N4O3S/c1-7-23-10-8-9-11-26(23)37-32-29(31(34-37)33(3,4)5)30(24-12-14-25(40-6)15-13-24)41-21-28(39)36(32)20-27(38)35-18-16-22(2)17-19-35/h8-15,22,30H,7,16-21H2,1-6H3/t30-/m1/s1.
What are the key properties of (4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 574.79 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 98445260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).