5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide

C35H44N4O3 — CID 143628435

IUPAC5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide
SMILESC=C(C)/C(=C\C(=C/C)NC(=O)c1cc(C(C)(C)C)cc(C#N)c1OC)c1ccc(C(=O)NCC2CCCCN2C)cc1
InChIInChI=1S/C35H44N4O3/c1-9-28(38-34(41)31-19-27(35(4,5)6)18-26(21-36)32(31)42-8)20-30(23(2)3)24-13-15-25(16-14-24)33(40)37-22-29-12-10-11-17-39(29)7/h9,13-16,18-20,29H,2,10-12,17,22H2,1,3-8H3,(H,37,40)(H,38,41)/b28-9+,30-20+
InChIKeyZRRMEQZUXAOZAZ-NCMIGHHISA-N
MW568.76 g/mol
LogP6.37
Rot. Bonds9

About 5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide

5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide (PubChem CID 143628435) has the molecular formula C35H44N4O3 and a molecular weight of 568.76 g/mol. Its IUPAC name is 5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide.

Molecular Properties

Compound Name5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide
PubChem CID143628435
Molecular FormulaC35H44N4O3
Molecular Weight568.76 g/mol
Exact Mass568.34
IUPAC Name5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide
SMILESC=C(C)/C(=C\C(=C/C)NC(=O)c1cc(C(C)(C)C)cc(C#N)c1OC)c1ccc(C(=O)NCC2CCCCN2C)cc1
InChIInChI=1S/C35H44N4O3/c1-9-28(38-34(41)31-19-27(35(4,5)6)18-26(21-36)32(31)42-8)20-30(23(2)3)24-13-15-25(16-14-24)33(40)37-22-29-12-10-11-17-39(29)7/h9,13-16,18-20,29H,2,10-12,17,22H2,1,3-8H3,(H,37,40)(H,38,41)/b28-9+,30-20+
InChIKeyZRRMEQZUXAOZAZ-NCMIGHHISA-N
XLogP6.37
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide?
The IUPAC name of 5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide (CID 143628435) is 5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide.
What is the SMILES notation for 5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide?
The canonical SMILES for 5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide is C=C(C)/C(=C\C(=C/C)NC(=O)c1cc(C(C)(C)C)cc(C#N)c1OC)c1ccc(C(=O)NCC2CCCCN2C)cc1.
What is the InChIKey of 5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide?
The InChIKey is ZRRMEQZUXAOZAZ-NCMIGHHISA-N. The full InChI is InChI=1S/C35H44N4O3/c1-9-28(38-34(41)31-19-27(35(4,5)6)18-26(21-36)32(31)42-8)20-30(23(2)3)24-13-15-25(16-14-24)33(40)37-22-29-12-10-11-17-39(29)7/h9,13-16,18-20,29H,2,10-12,17,22H2,1,3-8H3,(H,37,40)(H,38,41)/b28-9+,30-20+.
What are the key properties of 5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide?
5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide has a molecular weight of 568.76 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-cyano-2-methoxy-N-[(2E,4E)-6-methyl-5-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]hepta-2,4,6-trien-3-yl]benzamide is sourced from PubChem (CID 143628435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).