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

C31H39N9O4 — CID 23730948

IUPAC4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-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)c3)n(C)c2)c1
InChIInChI=1S/C31H39N9O4/c1-37(2)12-8-11-33-29(41)25-15-22(18-38(25)3)35-31(43)27-16-23(19-40(27)5)36-30(42)26-14-21(17-39(26)4)34-28(32)20-9-7-10-24(13-20)44-6/h7,9-10,13-19H,8,11-12H2,1-6H3,(H2,32,34)(H,33,41)(H,35,43)(H,36,42)
InChIKeyZLIACUQIZBOSRB-UHFFFAOYSA-N
MW601.71 g/mol
LogP2.93
Rot. Bonds12

About 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-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-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide (PubChem CID 23730948) has the molecular formula C31H39N9O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-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-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
PubChem CID23730948
Molecular FormulaC31H39N9O4
Molecular Weight601.71 g/mol
Exact Mass601.31
IUPAC Name4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-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)c3)n(C)c2)c1
InChIInChI=1S/C31H39N9O4/c1-37(2)12-8-11-33-29(41)25-15-22(18-38(25)3)35-31(43)27-16-23(19-40(27)5)36-30(42)26-14-21(17-39(26)4)34-28(32)20-9-7-10-24(13-20)44-6/h7,9-10,13-19H,8,11-12H2,1-6H3,(H2,32,34)(H,33,41)(H,35,43)(H,36,42)
InChIKeyZLIACUQIZBOSRB-UHFFFAOYSA-N
XLogP2.93
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.71
LogP ≤ 52.93
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-methylpyrrole-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-methylpyrrole-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-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide (CID 23730948) is 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-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-methylpyrrole-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-methylpyrrole-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)c3)n(C)c2)c1.
What is the InChIKey of 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is ZLIACUQIZBOSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O4/c1-37(2)12-8-11-33-29(41)25-15-22(18-38(25)3)35-31(43)27-16-23(19-40(27)5)36-30(42)26-14-21(17-39(26)4)34-28(32)20-9-7-10-24(13-20)44-6/h7,9-10,13-19H,8,11-12H2,1-6H3,(H2,32,34)(H,33,41)(H,35,43)(H,36,42).
What are the key properties of 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-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-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 601.71 g/mol, XLogP of 2.93, 12 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-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 23730948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).