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

C30H31N5O3 — CID 102228510

IUPAC1-methyl-N-(2-morpholin-4-ylethyl)-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C30H31N5O3/c1-34-21-26(19-28(34)30(37)31-12-13-35-14-16-38-17-15-35)33-29(36)24-10-8-22(9-11-24)6-7-23-18-25-4-2-3-5-27(25)32-20-23/h2-11,18-21H,12-17H2,1H3,(H,31,37)(H,33,36)/b7-6+
InChIKeySZVUHBSWILSQID-VOTSOKGWSA-N
MW509.61 g/mol
LogP4.06
Rot. Bonds8

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

1-methyl-N-(2-morpholin-4-ylethyl)-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (PubChem CID 102228510) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-methyl-N-(2-morpholin-4-ylethyl)-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(2-morpholin-4-ylethyl)-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
PubChem CID102228510
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name1-methyl-N-(2-morpholin-4-ylethyl)-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C30H31N5O3/c1-34-21-26(19-28(34)30(37)31-12-13-35-14-16-38-17-15-35)33-29(36)24-10-8-22(9-11-24)6-7-23-18-25-4-2-3-5-27(25)32-20-23/h2-11,18-21H,12-17H2,1H3,(H,31,37)(H,33,36)/b7-6+
InChIKeySZVUHBSWILSQID-VOTSOKGWSA-N
XLogP4.06
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-morpholin-4-ylethyl)-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-(2-morpholin-4-ylethyl)-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (CID 102228510) is 1-methyl-N-(2-morpholin-4-ylethyl)-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-(2-morpholin-4-ylethyl)-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-(2-morpholin-4-ylethyl)-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is Cn1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 1-methyl-N-(2-morpholin-4-ylethyl)-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The InChIKey is SZVUHBSWILSQID-VOTSOKGWSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-34-21-26(19-28(34)30(37)31-12-13-35-14-16-38-17-15-35)33-29(36)24-10-8-22(9-11-24)6-7-23-18-25-4-2-3-5-27(25)32-20-23/h2-11,18-21H,12-17H2,1H3,(H,31,37)(H,33,36)/b7-6+.
What are the key properties of 1-methyl-N-(2-morpholin-4-ylethyl)-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
1-methyl-N-(2-morpholin-4-ylethyl)-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-morpholin-4-ylethyl)-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 102228510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).