1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

C32H35N7O4 — CID 23730503

IUPAC1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccncc4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C32H35N7O4/c1-37-22-27(19-28(37)31(41)34-13-14-39-15-17-43-18-16-39)36-32(42)29-20-26(21-38(29)2)35-30(40)25-7-5-23(6-8-25)3-4-24-9-11-33-12-10-24/h3-12,19-22H,13-18H2,1-2H3,(H,34,41)(H,35,40)(H,36,42)/b4-3+
InChIKeyAAZFXWCXOWZWBC-ONEGZZNKSA-N
MW581.68 g/mol
LogP3.50
Rot. Bonds10

About 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (PubChem CID 23730503) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
PubChem CID23730503
Molecular FormulaC32H35N7O4
Molecular Weight581.68 g/mol
Exact Mass581.28
IUPAC Name1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccncc4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C32H35N7O4/c1-37-22-27(19-28(37)31(41)34-13-14-39-15-17-43-18-16-39)36-32(42)29-20-26(21-38(29)2)35-30(40)25-7-5-23(6-8-25)3-4-24-9-11-33-12-10-24/h3-12,19-22H,13-18H2,1-2H3,(H,34,41)(H,35,40)(H,36,42)/b4-3+
InChIKeyAAZFXWCXOWZWBC-ONEGZZNKSA-N
XLogP3.50
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.68
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (CID 23730503) is 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccncc4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The InChIKey is AAZFXWCXOWZWBC-ONEGZZNKSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-37-22-27(19-28(37)31(41)34-13-14-39-15-17-43-18-16-39)36-32(42)29-20-26(21-38(29)2)35-30(40)25-7-5-23(6-8-25)3-4-24-9-11-33-12-10-24/h3-12,19-22H,13-18H2,1-2H3,(H,34,41)(H,35,40)(H,36,42)/b4-3+.
What are the key properties of 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide has a molecular weight of 581.68 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-pyridin-4-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 23730503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).