4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene

C30H42N4O3 — CID 145357349

IUPAC4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene
SMILESC=C(N)c1c(C(=O)Nc2ccc(COC)cc2)c(C#CCN(C)CCOC)n(C2(C)CC2)c1C.C=CC
InChIInChI=1S/C27H36N4O3.C3H6/c1-19(28)24-20(2)31(27(3)13-14-27)23(8-7-15-30(4)16-17-33-5)25(24)26(32)29-22-11-9-21(10-12-22)18-34-6;1-3-2/h9-12H,1,13-18,28H2,2-6H3,(H,29,32);3H,1H2,2H3
InChIKeyGRURHPIIJGFVJY-UHFFFAOYSA-N
MW506.69 g/mol
LogP4.76
Rot. Bonds10

About 4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene

4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene (PubChem CID 145357349) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is 4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene.

Molecular Properties

Compound Name4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene
PubChem CID145357349
Molecular FormulaC30H42N4O3
Molecular Weight506.69 g/mol
Exact Mass506.33
IUPAC Name4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene
SMILESC=C(N)c1c(C(=O)Nc2ccc(COC)cc2)c(C#CCN(C)CCOC)n(C2(C)CC2)c1C.C=CC
InChIInChI=1S/C27H36N4O3.C3H6/c1-19(28)24-20(2)31(27(3)13-14-27)23(8-7-15-30(4)16-17-33-5)25(24)26(32)29-22-11-9-21(10-12-22)18-34-6;1-3-2/h9-12H,1,13-18,28H2,2-6H3,(H,29,32);3H,1H2,2H3
InChIKeyGRURHPIIJGFVJY-UHFFFAOYSA-N
XLogP4.76
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene?
The IUPAC name of 4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene (CID 145357349) is 4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene.
What is the SMILES notation for 4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene?
The canonical SMILES for 4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene is C=C(N)c1c(C(=O)Nc2ccc(COC)cc2)c(C#CCN(C)CCOC)n(C2(C)CC2)c1C.C=CC.
What is the InChIKey of 4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene?
The InChIKey is GRURHPIIJGFVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3.C3H6/c1-19(28)24-20(2)31(27(3)13-14-27)23(8-7-15-30(4)16-17-33-5)25(24)26(32)29-22-11-9-21(10-12-22)18-34-6;1-3-2/h9-12H,1,13-18,28H2,2-6H3,(H,29,32);3H,1H2,2H3.
What are the key properties of 4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene?
4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene has a molecular weight of 506.69 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene is sourced from PubChem (CID 145357349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).