methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate

C31H39N5O3 — CID 45247115

About methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate

methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate (PubChem CID 45247115) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
• PubChem CID: 45247115
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
• SMILES: CCN(CC)c1ccc(CN2C[C@@H](NCc3ccc(C(=O)OC)cc3)C[C@H]2C(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C31H39N5O3/c1-4-35(5-2)28-14-10-24(11-15-28)21-36-22-27(33-19-23-8-12-26(13-9-23)31(38)39-3)17-29(36)30(37)34-20-25-7-6-16-32-18-25/h6-16,18,27,29,33H,4-5,17,19-22H2,1-3H3,(H,34,37)/t27-,29-/m0/s1
• InChIKey: NIQCSYHJXPCEPI-YTMVLYRLSA-N
• XLogP: 3.76
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate?

The IUPAC name of methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate (CID 45247115) is methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate?

The canonical SMILES for methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate is CCN(CC)c1ccc(CN2C[C@@H](NCc3ccc(C(=O)OC)cc3)C[C@H]2C(=O)NCc2cccnc2)cc1.

What is the InChIKey of methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate?

The InChIKey is NIQCSYHJXPCEPI-YTMVLYRLSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-4-35(5-2)28-14-10-24(11-15-28)21-36-22-27(33-19-23-8-12-26(13-9-23)31(38)39-3)17-29(36)30(37)34-20-25-7-6-16-32-18-25/h6-16,18,27,29,33H,4-5,17,19-22H2,1-3H3,(H,34,37)/t27-,29-/m0/s1.

What are the key properties of methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate?

methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate has a molecular weight of 529.69 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate is sourced from PubChem (CID 45247115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).