(2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide

C31H34N4O3 — CID 87542434

About (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide

(2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 87542434) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 87542434
• Molecular Formula: C31H34N4O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.26
• IUPAC Name: (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
• SMILES: C#Cc1ccc2cccc(CNC(=O)N3CCC[C@H]3C(=O)NCc3ccc(CN4CCOCC4)cc3)c2c1
• InChI: InChI=1S/C31H34N4O3/c1-2-23-12-13-26-5-3-6-27(28(26)19-23)21-33-31(37)35-14-4-7-29(35)30(36)32-20-24-8-10-25(11-9-24)22-34-15-17-38-18-16-34/h1,3,5-6,8-13,19,29H,4,7,14-18,20-22H2,(H,32,36)(H,33,37)/t29-/m0/s1
• InChIKey: ILIXRSXXHSHNGP-LJAQVGFWSA-N
• XLogP: 3.64
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide (CID 87542434) is (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide is C#Cc1ccc2cccc(CNC(=O)N3CCC[C@H]3C(=O)NCc3ccc(CN4CCOCC4)cc3)c2c1.

What is the InChIKey of (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is ILIXRSXXHSHNGP-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-2-23-12-13-26-5-3-6-27(28(26)19-23)21-33-31(37)35-14-4-7-29(35)30(36)32-20-24-8-10-25(11-9-24)22-34-15-17-38-18-16-34/h1,3,5-6,8-13,19,29H,4,7,14-18,20-22H2,(H,32,36)(H,33,37)/t29-/m0/s1.

What are the key properties of (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide?

(2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 510.64 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 87542434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).