2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide

C29H36IN5O3 — CID 142121552

About 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide

2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide (PubChem CID 142121552) has the molecular formula C29H36IN5O3 and a molecular weight of 629.54 g/mol. Its IUPAC name is 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide
• PubChem CID: 142121552
• Molecular Formula: C29H36IN5O3
• Molecular Weight: 629.54 g/mol
• Exact Mass: 629.19
• IUPAC Name: 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C[C@@H]1CCc1ncccn1)C1=CN(C)I=CC=C1
• InChI: InChI=1S/C29H36IN5O3/c1-3-4-15-35(25-7-5-12-30-33(2)19-25)29(36)20-34-18-23(22-8-10-26-27(17-22)38-21-37-26)16-24(34)9-11-28-31-13-6-14-32-28/h5-8,10,12-14,17,19,23-24H,3-4,9,11,15-16,18,20-21H2,1-2H3/t23-,24+/m1/s1
• InChIKey: UCBPQDWOLLMKTB-RPWUZVMVSA-N
• XLogP: 4.66
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide?

The IUPAC name of 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide (CID 142121552) is 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide.

What is the SMILES notation for 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide?

The canonical SMILES for 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C[C@@H]1CCc1ncccn1)C1=CN(C)I=CC=C1.

What is the InChIKey of 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide?

The InChIKey is UCBPQDWOLLMKTB-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H36IN5O3/c1-3-4-15-35(25-7-5-12-30-33(2)19-25)29(36)20-34-18-23(22-8-10-26-27(17-22)38-21-37-26)16-24(34)9-11-28-31-13-6-14-32-28/h5-8,10,12-14,17,19,23-24H,3-4,9,11,15-16,18,20-21H2,1-2H3/t23-,24+/m1/s1.

What are the key properties of 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide?

2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide has a molecular weight of 629.54 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide is sourced from PubChem (CID 142121552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).