2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C34H51N3O6 — CID 90956529

IUPAC2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOCCCOc1ccc([C@H]2[C@@H](OCC3CN(CCCOC)c4ccccc4O3)CNC[C@H]2OCCN2CCCC2)cc1
InChIInChI=1S/C34H51N3O6/c1-38-19-7-17-37-25-29(43-31-10-4-3-9-30(31)37)26-42-33-24-35-23-32(41-22-18-36-15-5-6-16-36)34(33)27-11-13-28(14-12-27)40-21-8-20-39-2/h3-4,9-14,29,32-35H,5-8,15-26H2,1-2H3/t29?,32-,33+,34-/m1/s1
InChIKeyIQCXGHGDGOPLSD-YKNHNHBKSA-N
MW597.80 g/mol
LogP3.96
Rot. Bonds17

About 2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 90956529) has the molecular formula C34H51N3O6 and a molecular weight of 597.80 g/mol. Its IUPAC name is 2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID90956529
Molecular FormulaC34H51N3O6
Molecular Weight597.80 g/mol
Exact Mass597.38
IUPAC Name2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOCCCOc1ccc([C@H]2[C@@H](OCC3CN(CCCOC)c4ccccc4O3)CNC[C@H]2OCCN2CCCC2)cc1
InChIInChI=1S/C34H51N3O6/c1-38-19-7-17-37-25-29(43-31-10-4-3-9-30(31)37)26-42-33-24-35-23-32(41-22-18-36-15-5-6-16-36)34(33)27-11-13-28(14-12-27)40-21-8-20-39-2/h3-4,9-14,29,32-35H,5-8,15-26H2,1-2H3/t29?,32-,33+,34-/m1/s1
InChIKeyIQCXGHGDGOPLSD-YKNHNHBKSA-N
XLogP3.96
TPSA73.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.80
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 90956529) is 2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCOc1ccc([C@H]2[C@@H](OCC3CN(CCCOC)c4ccccc4O3)CNC[C@H]2OCCN2CCCC2)cc1.
What is the InChIKey of 2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is IQCXGHGDGOPLSD-YKNHNHBKSA-N. The full InChI is InChI=1S/C34H51N3O6/c1-38-19-7-17-37-25-29(43-31-10-4-3-9-30(31)37)26-42-33-24-35-23-32(41-22-18-36-15-5-6-16-36)34(33)27-11-13-28(14-12-27)40-21-8-20-39-2/h3-4,9-14,29,32-35H,5-8,15-26H2,1-2H3/t29?,32-,33+,34-/m1/s1.
What are the key properties of 2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 597.80 g/mol, XLogP of 3.96, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-5-(2-pyrrolidin-1-ylethoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 90956529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).