4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide

C33H41N9O5 — CID 23730140

IUPAC4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
SMILESCOc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)c1
InChIInChI=1S/C33H41N9O5/c1-39-20-24(17-27(39)31(43)35-9-6-10-42-11-13-47-14-12-42)37-33(45)29-18-25(21-41(29)3)38-32(44)28-16-23(19-40(28)2)36-30(34)22-7-5-8-26(15-22)46-4/h5,7-8,15-21H,6,9-14H2,1-4H3,(H2,34,36)(H,35,43)(H,37,45)(H,38,44)
InChIKeyBIPQXNUCVRKSNI-UHFFFAOYSA-N
MW643.75 g/mol
LogP2.70
Rot. Bonds12

About 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide

4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide (PubChem CID 23730140) has the molecular formula C33H41N9O5 and a molecular weight of 643.75 g/mol. Its IUPAC name is 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
PubChem CID23730140
Molecular FormulaC33H41N9O5
Molecular Weight643.75 g/mol
Exact Mass643.32
IUPAC Name4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
SMILESCOc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)c1
InChIInChI=1S/C33H41N9O5/c1-39-20-24(17-27(39)31(43)35-9-6-10-42-11-13-47-14-12-42)37-33(45)29-18-25(21-41(29)3)38-32(44)28-16-23(19-40(28)2)36-30(34)22-7-5-8-26(15-22)46-4/h5,7-8,15-21H,6,9-14H2,1-4H3,(H2,34,36)(H,35,43)(H,37,45)(H,38,44)
InChIKeyBIPQXNUCVRKSNI-UHFFFAOYSA-N
XLogP2.70
TPSA162.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.75
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-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]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide (CID 23730140) is 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-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]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide is COc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN5CCOCC5)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]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?
The InChIKey is BIPQXNUCVRKSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O5/c1-39-20-24(17-27(39)31(43)35-9-6-10-42-11-13-47-14-12-42)37-33(45)29-18-25(21-41(29)3)38-32(44)28-16-23(19-40(28)2)36-30(34)22-7-5-8-26(15-22)46-4/h5,7-8,15-21H,6,9-14H2,1-4H3,(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-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?
4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide has a molecular weight of 643.75 g/mol, XLogP of 2.70, 12 rotatable bonds, 4 hydrogen bond donors, and 10 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]-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide is sourced from PubChem (CID 23730140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).