(4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol

C34H50N2O7 — CID 11949800

About (4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol

(4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 11949800) has the molecular formula C34H50N2O7 and a molecular weight of 598.78 g/mol. Its IUPAC name is (4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

Molecular Properties

• Compound Name: (4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
• PubChem CID: 11949800
• Molecular Formula: C34H50N2O7
• Molecular Weight: 598.78 g/mol
• Exact Mass: 598.36
• IUPAC Name: (4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
• SMILES: COCCCOC1CCCC(Oc2ccc([C@H]3C(O)CNCC3OCc3ccc4c(c3)N(CCCOC)CCO4)cc2)C1
• InChI: InChI=1S/C34H50N2O7/c1-38-16-4-14-36-15-19-41-32-13-8-25(20-30(32)36)24-42-33-23-35-22-31(37)34(33)26-9-11-27(12-10-26)43-29-7-3-6-28(21-29)40-18-5-17-39-2/h8-13,20,28-29,31,33-35,37H,3-7,14-19,21-24H2,1-2H3/t28?,29?,31?,33?,34-/m0/s1
• InChIKey: OZSHAEXHCHVJFQ-VAWGFQNOSA-N
• XLogP: 4.30
• TPSA: 90.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.78
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?

The IUPAC name of (4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 11949800) is (4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

What is the SMILES notation for (4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?

The canonical SMILES for (4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is COCCCOC1CCCC(Oc2ccc([C@H]3C(O)CNCC3OCc3ccc4c(c3)N(CCCOC)CCO4)cc2)C1.

What is the InChIKey of (4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?

The InChIKey is OZSHAEXHCHVJFQ-VAWGFQNOSA-N. The full InChI is InChI=1S/C34H50N2O7/c1-38-16-4-14-36-15-19-41-32-13-8-25(20-30(32)36)24-42-33-23-35-22-31(37)34(33)26-9-11-27(12-10-26)43-29-7-3-6-28(21-29)40-18-5-17-39-2/h8-13,20,28-29,31,33-35,37H,3-7,14-19,21-24H2,1-2H3/t28?,29?,31?,33?,34-/m0/s1.

What are the key properties of (4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?

(4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol has a molecular weight of 598.78 g/mol, XLogP of 4.30, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is sourced from PubChem (CID 11949800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).