(E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide

C38H41N5O6 — CID 139336900

IUPAC(E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)/C(C=O)=C/N(CC4CCOCC4)C(=O)N(C)c4ccc(C)cc4)cc3)c2)cc1OC
InChIInChI=1S/C38H41N5O6/c1-25-5-12-32(13-6-25)42(2)38(46)43(22-26-15-17-49-18-16-26)23-30(24-44)37(45)41-31-10-7-27(8-11-31)33-19-29(21-40-36(33)39)28-9-14-34(47-3)35(20-28)48-4/h5-14,19-21,23-24,26H,15-18,22H2,1-4H3,(H2,39,40)(H,41,45)/b30-23+
InChIKeyVOBUANOHJZWASL-JJKYIXSRSA-N
MW663.78 g/mol
LogP6.33
Rot. Bonds11

About (E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide

(E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide (PubChem CID 139336900) has the molecular formula C38H41N5O6 and a molecular weight of 663.78 g/mol. Its IUPAC name is (E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide
PubChem CID139336900
Molecular FormulaC38H41N5O6
Molecular Weight663.78 g/mol
Exact Mass663.31
IUPAC Name(E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)/C(C=O)=C/N(CC4CCOCC4)C(=O)N(C)c4ccc(C)cc4)cc3)c2)cc1OC
InChIInChI=1S/C38H41N5O6/c1-25-5-12-32(13-6-25)42(2)38(46)43(22-26-15-17-49-18-16-26)23-30(24-44)37(45)41-31-10-7-27(8-11-31)33-19-29(21-40-36(33)39)28-9-14-34(47-3)35(20-28)48-4/h5-14,19-21,23-24,26H,15-18,22H2,1-4H3,(H2,39,40)(H,41,45)/b30-23+
InChIKeyVOBUANOHJZWASL-JJKYIXSRSA-N
XLogP6.33
TPSA136.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide?
The IUPAC name of (E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide (CID 139336900) is (E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide is COc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)/C(C=O)=C/N(CC4CCOCC4)C(=O)N(C)c4ccc(C)cc4)cc3)c2)cc1OC.
What is the InChIKey of (E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide?
The InChIKey is VOBUANOHJZWASL-JJKYIXSRSA-N. The full InChI is InChI=1S/C38H41N5O6/c1-25-5-12-32(13-6-25)42(2)38(46)43(22-26-15-17-49-18-16-26)23-30(24-44)37(45)41-31-10-7-27(8-11-31)33-19-29(21-40-36(33)39)28-9-14-34(47-3)35(20-28)48-4/h5-14,19-21,23-24,26H,15-18,22H2,1-4H3,(H2,39,40)(H,41,45)/b30-23+.
What are the key properties of (E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide?
(E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide has a molecular weight of 663.78 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide is sourced from PubChem (CID 139336900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).