4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide

C39H43N7O4 — CID 56839380

IUPAC4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
SMILESCCC(C)n1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(C)c1
InChIInChI=1S/C39H43N7O4/c1-4-27(2)46-26-33(42-37(47)30-13-11-28(12-14-30)9-10-29-21-31-7-5-6-8-34(31)41-24-29)23-36(46)39(49)43-32-22-35(44(3)25-32)38(48)40-15-16-45-17-19-50-20-18-45/h5-14,21-27H,4,15-20H2,1-3H3,(H,40,48)(H,42,47)(H,43,49)/b10-9+
InChIKeyMXXZXXPZOUDUTG-MDZDMXLPSA-N
MW673.82 g/mol
LogP6.08
Rot. Bonds12

About 4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide

4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide (PubChem CID 56839380) has the molecular formula C39H43N7O4 and a molecular weight of 673.82 g/mol. Its IUPAC name is 4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
PubChem CID56839380
Molecular FormulaC39H43N7O4
Molecular Weight673.82 g/mol
Exact Mass673.34
IUPAC Name4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
SMILESCCC(C)n1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(C)c1
InChIInChI=1S/C39H43N7O4/c1-4-27(2)46-26-33(42-37(47)30-13-11-28(12-14-30)9-10-29-21-31-7-5-6-8-34(31)41-24-29)23-36(46)39(49)43-32-22-35(44(3)25-32)38(48)40-15-16-45-17-19-50-20-18-45/h5-14,21-27H,4,15-20H2,1-3H3,(H,40,48)(H,42,47)(H,43,49)/b10-9+
InChIKeyMXXZXXPZOUDUTG-MDZDMXLPSA-N
XLogP6.08
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide (CID 56839380) is 4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide is CCC(C)n1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(C)c1.
What is the InChIKey of 4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide?
The InChIKey is MXXZXXPZOUDUTG-MDZDMXLPSA-N. The full InChI is InChI=1S/C39H43N7O4/c1-4-27(2)46-26-33(42-37(47)30-13-11-28(12-14-30)9-10-29-21-31-7-5-6-8-34(31)41-24-29)23-36(46)39(49)43-32-22-35(44(3)25-32)38(48)40-15-16-45-17-19-50-20-18-45/h5-14,21-27H,4,15-20H2,1-3H3,(H,40,48)(H,42,47)(H,43,49)/b10-9+.
What are the key properties of 4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide?
4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide has a molecular weight of 673.82 g/mol, XLogP of 6.08, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 56839380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).