4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide

C33H43N9O4 — CID 23730946

IUPAC4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C(C)C)c3)n(C)c2)c1
InChIInChI=1S/C33H43N9O4/c1-21(2)42-20-25(17-29(42)33(45)37-24-16-27(40(5)19-24)31(43)35-12-9-13-39(3)4)38-32(44)28-15-23(18-41(28)6)36-30(34)22-10-8-11-26(14-22)46-7/h8,10-11,14-21H,9,12-13H2,1-7H3,(H2,34,36)(H,35,43)(H,37,45)(H,38,44)
InChIKeyNWKBHMSQNJHHEN-UHFFFAOYSA-N
MW629.77 g/mol
LogP3.98
Rot. Bonds13

About 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide

4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide (PubChem CID 23730946) has the molecular formula C33H43N9O4 and a molecular weight of 629.77 g/mol. Its IUPAC name is 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
PubChem CID23730946
Molecular FormulaC33H43N9O4
Molecular Weight629.77 g/mol
Exact Mass629.34
IUPAC Name4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C(C)C)c3)n(C)c2)c1
InChIInChI=1S/C33H43N9O4/c1-21(2)42-20-25(17-29(42)33(45)37-24-16-27(40(5)19-24)31(43)35-12-9-13-39(3)4)38-32(44)28-15-23(18-41(28)6)36-30(34)22-10-8-11-26(14-22)46-7/h8,10-11,14-21H,9,12-13H2,1-7H3,(H2,34,36)(H,35,43)(H,37,45)(H,38,44)
InChIKeyNWKBHMSQNJHHEN-UHFFFAOYSA-N
XLogP3.98
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.77
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide (CID 23730946) is 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide is COc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C(C)C)c3)n(C)c2)c1.
What is the InChIKey of 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is NWKBHMSQNJHHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N9O4/c1-21(2)42-20-25(17-29(42)33(45)37-24-16-27(40(5)19-24)31(43)35-12-9-13-39(3)4)38-32(44)28-15-23(18-41(28)6)36-30(34)22-10-8-11-26(14-22)46-7/h8,10-11,14-21H,9,12-13H2,1-7H3,(H2,34,36)(H,35,43)(H,37,45)(H,38,44).
What are the key properties of 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?
4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 629.77 g/mol, XLogP of 3.98, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-propan-2-ylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 23730946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).