N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide

C36H41N5O6 — CID 155557108

IUPACN-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCOCCOC1CCN(C(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(/C=C/c5ccc(OC)cc5)cc4)cn3C)cn2C)CC1
InChIInChI=1S/C36H41N5O6/c1-39-23-28(37-34(42)27-11-7-25(8-12-27)5-6-26-9-13-30(46-4)14-10-26)21-32(39)35(43)38-29-22-33(40(2)24-29)36(44)41-17-15-31(16-18-41)47-20-19-45-3/h5-14,21-24,31H,15-20H2,1-4H3,(H,37,42)(H,38,43)/b6-5+
InChIKeyMCMKDORSLYGMMV-AATRIKPKSA-N
MW639.75 g/mol
LogP5.31
Rot. Bonds12

About N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide

N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 155557108) has the molecular formula C36H41N5O6 and a molecular weight of 639.75 g/mol. Its IUPAC name is N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
PubChem CID155557108
Molecular FormulaC36H41N5O6
Molecular Weight639.75 g/mol
Exact Mass639.31
IUPAC NameN-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCOCCOC1CCN(C(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(/C=C/c5ccc(OC)cc5)cc4)cn3C)cn2C)CC1
InChIInChI=1S/C36H41N5O6/c1-39-23-28(37-34(42)27-11-7-25(8-12-27)5-6-26-9-13-30(46-4)14-10-26)21-32(39)35(43)38-29-22-33(40(2)24-29)36(44)41-17-15-31(16-18-41)47-20-19-45-3/h5-14,21-24,31H,15-20H2,1-4H3,(H,37,42)(H,38,43)/b6-5+
InChIKeyMCMKDORSLYGMMV-AATRIKPKSA-N
XLogP5.31
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide;sulfuric acid
CID 155540227
4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid
CID 155539445
N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide
CID 127052035
6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide
CID 77277573
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide
CID 171319393
N-[5-[[5-[(3-amino-3-ethyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide
CID 170326154
[4-(2-methoxyethoxy)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 91918286
2-N,7-N-bis[1-methyl-5-[[1-methyl-5-(morpholine-4-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-9,10-dihydrophenanthrene-2,7-dicarboxamide
CID 101065003
tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 129236892
2-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1,6-dimethylpyridin-4-one
CID 118776796
N-[3-[4-(2-methoxyethoxy)piperidine-1-carbonyl]phenyl]-2-methylpropanamide
CID 131949645
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide (CID 155557108) is N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide is COCCOC1CCN(C(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(/C=C/c5ccc(OC)cc5)cc4)cn3C)cn2C)CC1.
What is the InChIKey of N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is MCMKDORSLYGMMV-AATRIKPKSA-N. The full InChI is InChI=1S/C36H41N5O6/c1-39-23-28(37-34(42)27-11-7-25(8-12-27)5-6-26-9-13-30(46-4)14-10-26)21-32(39)35(43)38-29-22-33(40(2)24-29)36(44)41-17-15-31(16-18-41)47-20-19-45-3/h5-14,21-24,31H,15-20H2,1-4H3,(H,37,42)(H,38,43)/b6-5+.
What are the key properties of N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide?
N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 639.75 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 155557108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).