3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid

C29H39N3O5 — CID 91606980

About 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid

3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid (PubChem CID 91606980) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid
• PubChem CID: 91606980
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)O)CCC3c3ccc(N4CCCC4)cc3)cc21
• InChI: InChI=1S/C29H39N3O5/c1-35-17-4-14-31-16-18-36-27-10-5-22(19-26(27)31)21-37-28-20-32(29(33)34)15-11-25(28)23-6-8-24(9-7-23)30-12-2-3-13-30/h5-10,19,25,28H,2-4,11-18,20-21H2,1H3,(H,33,34)
• InChIKey: CLAKOYCXERIDOK-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 74.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid (CID 91606980) is 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(COC3CN(C(=O)O)CCC3c3ccc(N4CCCC4)cc3)cc21.

What is the InChIKey of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid?

The InChIKey is CLAKOYCXERIDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-35-17-4-14-31-16-18-36-27-10-5-22(19-26(27)31)21-37-28-20-32(29(33)34)15-11-25(28)23-6-8-24(9-7-23)30-12-2-3-13-30/h5-10,19,25,28H,2-4,11-18,20-21H2,1H3,(H,33,34).

What are the key properties of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid?

3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid has a molecular weight of 509.65 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 91606980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).