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

C32H47N5O3 — CID 16746654

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

N-[(1S,2R)-3-[[(4R)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclohexane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-piperazin-1-ylacetamide (PubChem CID 16746654) has the molecular formula C32H47N5O3 and a molecular weight of 549.76 g/mol. Its IUPAC name is N-[(1S,2R)-3-[[(4R)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclohexane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-piperazin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-3-[[(4R)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclohexane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-piperazin-1-ylacetamide
• PubChem CID: 16746654
• Molecular Formula: C32H47N5O3
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.37
• IUPAC Name: N-[(1S,2R)-3-[[(4R)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclohexane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-piperazin-1-ylacetamide
• SMILES: CCc1ccc2c(c1)[C@H](NC[C@@H](O)C(NC(=O)CN1CCNCC1)OCc1ccccc1)CC1(CCCCC1)N2
• InChI: InChI=1S/C32H47N5O3/c1-2-24-11-12-27-26(19-24)28(20-32(36-27)13-7-4-8-14-32)34-21-29(38)31(40-23-25-9-5-3-6-10-25)35-30(39)22-37-17-15-33-16-18-37/h3,5-6,9-12,19,28-29,31,33-34,36,38H,2,4,7-8,13-18,20-23H2,1H3,(H,35,39)/t28-,29-,31?/m1/s1
• InChIKey: YBTHABRPALXNGC-FYZJSYNQSA-N
• XLogP: 3.32
• TPSA: 97.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	5
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-[[(4R)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclohexane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-piperazin-1-ylacetamide?

The IUPAC name of N-[(1S,2R)-3-[[(4R)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclohexane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-piperazin-1-ylacetamide (CID 16746654) is N-[(1S,2R)-3-[[(4R)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclohexane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-piperazin-1-ylacetamide.

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

The canonical SMILES for N-[(1S,2R)-3-[[(4R)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclohexane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-piperazin-1-ylacetamide is CCc1ccc2c(c1)[C@H](NC[C@@H](O)C(NC(=O)CN1CCNCC1)OCc1ccccc1)CC1(CCCCC1)N2.

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

The InChIKey is YBTHABRPALXNGC-FYZJSYNQSA-N. The full InChI is InChI=1S/C32H47N5O3/c1-2-24-11-12-27-26(19-24)28(20-32(36-27)13-7-4-8-14-32)34-21-29(38)31(40-23-25-9-5-3-6-10-25)35-30(39)22-37-17-15-33-16-18-37/h3,5-6,9-12,19,28-29,31,33-34,36,38H,2,4,7-8,13-18,20-23H2,1H3,(H,35,39)/t28-,29-,31?/m1/s1.

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

N-[(1S,2R)-3-[[(4R)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclohexane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-piperazin-1-ylacetamide has a molecular weight of 549.76 g/mol, XLogP of 3.32, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-3-[[(4R)-6-ethylspiro[3,4-dihydro-1H-quinoline-2,1'-cyclohexane]-4-yl]amino]-2-hydroxy-1-phenylmethoxypropyl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 16746654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).