2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide

C31H44N4O3 — CID 59111939

IUPAC2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2C3(C)CCC(C3)C2(C)C)ccn1CCN1CCOCC1
InChIInChI=1S/C31H44N4O3/c1-22-25(11-13-35(22)15-14-34-16-18-38-19-17-34)27(36)32-26(20-23-8-6-5-7-9-23)28(37)33-29-30(2,3)24-10-12-31(29,4)21-24/h5-9,11,13,24,26,29H,10,12,14-21H2,1-4H3,(H,32,36)(H,33,37)/t24?,26-,29?,31?/m0/s1
InChIKeyWAVBNTMRPHIVPD-JFWIYCHGSA-N
MW520.72 g/mol
LogP3.80
Rot. Bonds9

About 2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide

2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide (PubChem CID 59111939) has the molecular formula C31H44N4O3 and a molecular weight of 520.72 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide
PubChem CID59111939
Molecular FormulaC31H44N4O3
Molecular Weight520.72 g/mol
Exact Mass520.34
IUPAC Name2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2C3(C)CCC(C3)C2(C)C)ccn1CCN1CCOCC1
InChIInChI=1S/C31H44N4O3/c1-22-25(11-13-35(22)15-14-34-16-18-38-19-17-34)27(36)32-26(20-23-8-6-5-7-9-23)28(37)33-29-30(2,3)24-10-12-31(29,4)21-24/h5-9,11,13,24,26,29H,10,12,14-21H2,1-4H3,(H,32,36)(H,33,37)/t24?,26-,29?,31?/m0/s1
InChIKeyWAVBNTMRPHIVPD-JFWIYCHGSA-N
XLogP3.80
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide?
The IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide (CID 59111939) is 2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide is Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2C3(C)CCC(C3)C2(C)C)ccn1CCN1CCOCC1.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide?
The InChIKey is WAVBNTMRPHIVPD-JFWIYCHGSA-N. The full InChI is InChI=1S/C31H44N4O3/c1-22-25(11-13-35(22)15-14-34-16-18-38-19-17-34)27(36)32-26(20-23-8-6-5-7-9-23)28(37)33-29-30(2,3)24-10-12-31(29,4)21-24/h5-9,11,13,24,26,29H,10,12,14-21H2,1-4H3,(H,32,36)(H,33,37)/t24?,26-,29?,31?/m0/s1.
What are the key properties of 2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide?
2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide has a molecular weight of 520.72 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 59111939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).