[(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone

C33H38N4O3 — CID 66785408

About [(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone

[(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone (PubChem CID 66785408) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is [(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 66785408
• Molecular Formula: C33H38N4O3
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.29
• IUPAC Name: [(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)[C@@H]3CN(C(=O)c4ccc5ccccc5c4)C[C@H]3N)C2)cc2ccccc21
• InChI: InChI=1S/C33H38N4O3/c1-40-17-7-16-37-30-12-5-4-10-25(30)19-31(37)27-11-6-15-35(20-27)33(39)28-21-36(22-29(28)34)32(38)26-14-13-23-8-2-3-9-24(23)18-26/h2-5,8-10,12-14,18-19,27-29H,6-7,11,15-17,20-22,34H2,1H3/t27-,28-,29-/m1/s1
• InChIKey: CQSGYLDPFFLGQG-MPFGFTFXSA-N
• XLogP: 4.64
• TPSA: 80.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone (CID 66785408) is [(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone is COCCCn1c([C@@H]2CCCN(C(=O)[C@@H]3CN(C(=O)c4ccc5ccccc5c4)C[C@H]3N)C2)cc2ccccc21.

What is the InChIKey of [(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone?

The InChIKey is CQSGYLDPFFLGQG-MPFGFTFXSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-40-17-7-16-37-30-12-5-4-10-25(30)19-31(37)27-11-6-15-35(20-27)33(39)28-21-36(22-29(28)34)32(38)26-14-13-23-8-2-3-9-24(23)18-26/h2-5,8-10,12-14,18-19,27-29H,6-7,11,15-17,20-22,34H2,1H3/t27-,28-,29-/m1/s1.

What are the key properties of [(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone?

[(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone has a molecular weight of 538.69 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 66785408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).