(Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one

C30H37N3O4S — CID 171645719

IUPAC(Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one
SMILESCc1cc(CC(=O)CCC(=C/N)/C=N/C(C)(C)C)ccc1Oc1ccnc2ccc(S(=O)(=O)C(C)C)cc12
InChIInChI=1S/C30H37N3O4S/c1-20(2)38(35,36)25-10-11-27-26(17-25)29(13-14-32-27)37-28-12-8-22(15-21(28)3)16-24(34)9-7-23(18-31)19-33-30(4,5)6/h8,10-15,17-20H,7,9,16,31H2,1-6H3/b23-18-,33-19+
InChIKeyMEPBJISXPRNEKO-IJIAFICXSA-N
MW535.71 g/mol
LogP6.12
Rot. Bonds10

About (Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one

(Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one (PubChem CID 171645719) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is (Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one.

Molecular Properties

Compound Name(Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one
PubChem CID171645719
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name(Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one
SMILESCc1cc(CC(=O)CCC(=C/N)/C=N/C(C)(C)C)ccc1Oc1ccnc2ccc(S(=O)(=O)C(C)C)cc12
InChIInChI=1S/C30H37N3O4S/c1-20(2)38(35,36)25-10-11-27-26(17-25)29(13-14-32-27)37-28-12-8-22(15-21(28)3)16-24(34)9-7-23(18-31)19-33-30(4,5)6/h8,10-15,17-20H,7,9,16,31H2,1-6H3/b23-18-,33-19+
InChIKeyMEPBJISXPRNEKO-IJIAFICXSA-N
XLogP6.12
TPSA111.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide
CID 178094043
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane
CID 171645771
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032102
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide
CID 178032377
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide
CID 171645403
2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide
CID 178032432
2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032378
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide
CID 171646223
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide
CID 178094139
1-[4-(4-ethyl-2-methylphenoxy)quinolin-6-yl]cyclopropane-1-carboxamide
CID 171645922
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid
CID 178032240
4-[4-(3-cyclopropyl-2-oxopropyl)-2-methylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 58272598

Frequently Asked Questions

What is the IUPAC name of (Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one?
The IUPAC name of (Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one (CID 171645719) is (Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one.
What is the SMILES notation for (Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one?
The canonical SMILES for (Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one is Cc1cc(CC(=O)CCC(=C/N)/C=N/C(C)(C)C)ccc1Oc1ccnc2ccc(S(=O)(=O)C(C)C)cc12.
What is the InChIKey of (Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one?
The InChIKey is MEPBJISXPRNEKO-IJIAFICXSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-20(2)38(35,36)25-10-11-27-26(17-25)29(13-14-32-27)37-28-12-8-22(15-21(28)3)16-24(34)9-7-23(18-31)19-33-30(4,5)6/h8,10-15,17-20H,7,9,16,31H2,1-6H3/b23-18-,33-19+.
What are the key properties of (Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one?
(Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one has a molecular weight of 535.71 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one is sourced from PubChem (CID 171645719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).