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

C32H39N9O5 — CID 23731066

IUPAC4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
SMILESCOc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)c1
InChIInChI=1S/C32H39N9O5/c1-38-19-23(16-26(38)30(42)34-8-9-41-10-12-46-13-11-41)36-32(44)28-17-24(20-40(28)3)37-31(43)27-15-22(18-39(27)2)35-29(33)21-6-5-7-25(14-21)45-4/h5-7,14-20H,8-13H2,1-4H3,(H2,33,35)(H,34,42)(H,36,44)(H,37,43)
InChIKeyWDFWPNPZCNPPJR-UHFFFAOYSA-N
MW629.72 g/mol
LogP2.31
Rot. Bonds11

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

4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide (PubChem CID 23731066) has the molecular formula C32H39N9O5 and a molecular weight of 629.72 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-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
PubChem CID23731066
Molecular FormulaC32H39N9O5
Molecular Weight629.72 g/mol
Exact Mass629.31
IUPAC Name4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
SMILESCOc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)c1
InChIInChI=1S/C32H39N9O5/c1-38-19-23(16-26(38)30(42)34-8-9-41-10-12-46-13-11-41)36-32(44)28-17-24(20-40(28)3)37-31(43)27-15-22(18-39(27)2)35-29(33)21-6-5-7-25(14-21)45-4/h5-7,14-20H,8-13H2,1-4H3,(H2,33,35)(H,34,42)(H,36,44)(H,37,43)
InChIKeyWDFWPNPZCNPPJR-UHFFFAOYSA-N
XLogP2.31
TPSA162.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.72
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-isopentyl-pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methyl-pyrrole-2-carboxamide
CID 3009876
4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
CID 23731171
N-ethyl-2-[3-(3-methoxyphenyl)-1-oxo-7-(3-piperidin-1-ylpropoxy)pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 44467496
6-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide
CID 127051741
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)vinyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholinoethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
CID 23729907
4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 76329309
6-[(E)-2-(4-methoxyphenyl)vinyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholinoethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide
CID 23729792
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-isopropyl-pyrrol-3-yl]-4-[(3-methoxybenzenecarboximidoyl)amino]-1-methyl-pyrrole-2-carboxamide
CID 23730946
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-[(3-methoxybenzenecarboximidoyl)amino]-1-methyl-pyrrole-2-carboxamide
CID 23730948
5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide
CID 56931696
5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-propan-2-ylpyrrol-3-yl]pyridine-2-carboxamide
CID 56931698
N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide
CID 56931985

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-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide (CID 23731066) is 4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide is COc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)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-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide?
The InChIKey is WDFWPNPZCNPPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O5/c1-38-19-23(16-26(38)30(42)34-8-9-41-10-12-46-13-11-41)36-32(44)28-17-24(20-40(28)3)37-31(43)27-15-22(18-39(27)2)35-29(33)21-6-5-7-25(14-21)45-4/h5-7,14-20H,8-13H2,1-4H3,(H2,33,35)(H,34,42)(H,36,44)(H,37,43).
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-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide?
4-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide has a molecular weight of 629.72 g/mol, XLogP of 2.31, 11 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-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 23731066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).