N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H32N4O2 — CID 91668969

About N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668969) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91668969
• Molecular Formula: C24H32N4O2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.25
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N(C)CC4CC4)n3)C2)cc1
• InChI: InChI=1S/C24H32N4O2/c1-17(25-18(2)29)20-9-11-21(12-10-20)30-22-13-14-28(16-22)24-6-4-5-23(26-24)27(3)15-19-7-8-19/h4-6,9-12,17,19,22H,7-8,13-16H2,1-3H3,(H,25,29)/t17-,22+/m0/s1
• InChIKey: AOECVZNPOYLIIF-HTAPYJJXSA-N
• XLogP: 3.78
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668969) is N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N(C)CC4CC4)n3)C2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is AOECVZNPOYLIIF-HTAPYJJXSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-17(25-18(2)29)20-9-11-21(12-10-20)30-22-13-14-28(16-22)24-6-4-5-23(26-24)27(3)15-19-7-8-19/h4-6,9-12,17,19,22H,7-8,13-16H2,1-3H3,(H,25,29)/t17-,22+/m0/s1.

What are the key properties of N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 408.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).