N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane

C33H43N5O3 — CID 171646314

IUPACN-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane
SMILESCC.Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(OC3CCNCC3C)cc12
InChIInChI=1S/C31H37N5O3.C2H6/c1-20-14-22(15-30(37)35-23-18-34-36(19-23)31(3,4)5)6-9-27(20)39-29-11-13-33-26-8-7-24(16-25(26)29)38-28-10-12-32-17-21(28)2;1-2/h6-9,11,13-14,16,18-19,21,28,32H,10,12,15,17H2,1-5H3,(H,35,37);1-2H3
InChIKeyHYHHOBPNUQMAOA-UHFFFAOYSA-N
MW557.74 g/mol
LogP6.87
Rot. Bonds7

About N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane

N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane (PubChem CID 171646314) has the molecular formula C33H43N5O3 and a molecular weight of 557.74 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane
PubChem CID171646314
Molecular FormulaC33H43N5O3
Molecular Weight557.74 g/mol
Exact Mass557.34
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane
SMILESCC.Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(OC3CCNCC3C)cc12
InChIInChI=1S/C31H37N5O3.C2H6/c1-20-14-22(15-30(37)35-23-18-34-36(19-23)31(3,4)5)6-9-27(20)39-29-11-13-33-26-8-7-24(16-25(26)29)38-28-10-12-32-17-21(28)2;1-2/h6-9,11,13-14,16,18-19,21,28,32H,10,12,15,17H2,1-5H3,(H,35,37);1-2H3
InChIKeyHYHHOBPNUQMAOA-UHFFFAOYSA-N
XLogP6.87
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane (CID 171646314) is N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane is CC.Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(OC3CCNCC3C)cc12.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane?
The InChIKey is HYHHOBPNUQMAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3.C2H6/c1-20-14-22(15-30(37)35-23-18-34-36(19-23)31(3,4)5)6-9-27(20)39-29-11-13-33-26-8-7-24(16-25(26)29)38-28-10-12-32-17-21(28)2;1-2/h6-9,11,13-14,16,18-19,21,28,32H,10,12,15,17H2,1-5H3,(H,35,37);1-2H3.
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane?
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane has a molecular weight of 557.74 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane is sourced from PubChem (CID 171646314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).