2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide

C30H46N4O3 — CID 142121120

About 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide

2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 142121120) has the molecular formula C30H46N4O3 and a molecular weight of 510.72 g/mol. Its IUPAC name is 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide
• PubChem CID: 142121120
• Molecular Formula: C30H46N4O3
• Molecular Weight: 510.72 g/mol
• Exact Mass: 510.36
• IUPAC Name: 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide
• SMILES: CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C[C@@H]1CCC1=CC(C)CC=N1
• InChI: InChI=1S/C30H46N4O3/c1-5-6-15-33(16-7-14-32(3)4)30(35)21-34-20-25(24-8-11-28-29(19-24)37-22-36-28)18-27(34)10-9-26-17-23(2)12-13-31-26/h8,11,13,17,19,23,25,27H,5-7,9-10,12,14-16,18,20-22H2,1-4H3/t23?,25-,27+/m1/s1
• InChIKey: TXLUKCOXURTQFK-HVTIQXITSA-N
• XLogP: 4.93
• TPSA: 57.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.72
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide?

The IUPAC name of 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide (CID 142121120) is 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide.

What is the SMILES notation for 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide?

The canonical SMILES for 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide is CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C[C@@H]1CCC1=CC(C)CC=N1.

What is the InChIKey of 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide?

The InChIKey is TXLUKCOXURTQFK-HVTIQXITSA-N. The full InChI is InChI=1S/C30H46N4O3/c1-5-6-15-33(16-7-14-32(3)4)30(35)21-34-20-25(24-8-11-28-29(19-24)37-22-36-28)18-27(34)10-9-26-17-23(2)12-13-31-26/h8,11,13,17,19,23,25,27H,5-7,9-10,12,14-16,18,20-22H2,1-4H3/t23?,25-,27+/m1/s1.

What are the key properties of 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide?

2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 510.72 g/mol, XLogP of 4.93, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 142121120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).