methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate

C22H29N3O5 — CID 42823829

IUPACmethyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)C(C)N(Cc2ccncc2)C(=O)COC)c(C)c1C(=O)OC
InChIInChI=1S/C22H29N3O5/c1-7-24-15(3)19(14(2)20(24)22(28)30-6)21(27)16(4)25(18(26)13-29-5)12-17-8-10-23-11-9-17/h8-11,16H,7,12-13H2,1-6H3
InChIKeyCMXNVHNTCDHZKM-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.55
Rot. Bonds9

About methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate

methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42823829) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42823829
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Namemethyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)C(C)N(Cc2ccncc2)C(=O)COC)c(C)c1C(=O)OC
InChIInChI=1S/C22H29N3O5/c1-7-24-15(3)19(14(2)20(24)22(28)30-6)21(27)16(4)25(18(26)13-29-5)12-17-8-10-23-11-9-17/h8-11,16H,7,12-13H2,1-6H3
InChIKeyCMXNVHNTCDHZKM-UHFFFAOYSA-N
XLogP2.55
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[benzoyl(2-methoxyethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679362
methyl 4-[2-[benzoyl(3-methoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679426
methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679488
methyl 4-[2-[(4-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679428
methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679489
methyl 4-[(2S)-2-[cyclopropyl(propanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145476
methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679530
methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679516
methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677652
methyl 4-[2-[(4-chlorobenzoyl)-(3-ethoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679485
methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130184
methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42666742

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate (CID 42823829) is methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)C(C)N(Cc2ccncc2)C(=O)COC)c(C)c1C(=O)OC.
What is the InChIKey of methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is CMXNVHNTCDHZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-7-24-15(3)19(14(2)20(24)22(28)30-6)21(27)16(4)25(18(26)13-29-5)12-17-8-10-23-11-9-17/h8-11,16H,7,12-13H2,1-6H3.
What are the key properties of methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42823829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).