N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide

C30H42N4O4 — CID 16747287

About N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide

N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide (PubChem CID 16747287) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide
• PubChem CID: 16747287
• Molecular Formula: C30H42N4O4
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.32
• IUPAC Name: N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide
• SMILES: CCc1ccc2c(c1)[C@@H](NC[C@@H](O)C(NC(=O)CN1CCOCC1)OCc1ccccc1)CC1(CCC1)N2
• InChI: InChI=1S/C30H42N4O4/c1-2-22-9-10-25-24(17-22)26(18-30(33-25)11-6-12-30)31-19-27(35)29(38-21-23-7-4-3-5-8-23)32-28(36)20-34-13-15-37-16-14-34/h3-5,7-10,17,26-27,29,31,33,35H,2,6,11-16,18-21H2,1H3,(H,32,36)/t26-,27+,29?/m0/s1
• InChIKey: ZEMYCWUNWLYTGG-ZDCXKQOISA-N
• XLogP: 2.97
• TPSA: 95.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide?

The IUPAC name of N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide (CID 16747287) is N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide.

What is the SMILES notation for N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide?

The canonical SMILES for N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)C(NC(=O)CN1CCOCC1)OCc1ccccc1)CC1(CCC1)N2.

What is the InChIKey of N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide?

The InChIKey is ZEMYCWUNWLYTGG-ZDCXKQOISA-N. The full InChI is InChI=1S/C30H42N4O4/c1-2-22-9-10-25-24(17-22)26(18-30(33-25)11-6-12-30)31-19-27(35)29(38-21-23-7-4-3-5-8-23)32-28(36)20-34-13-15-37-16-14-34/h3-5,7-10,17,26-27,29,31,33,35H,2,6,11-16,18-21H2,1H3,(H,32,36)/t26-,27+,29?/m0/s1.

What are the key properties of N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide?

N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide has a molecular weight of 522.69 g/mol, XLogP of 2.97, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-3-[[(4S)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 16747287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).