3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one

C37H55N3O6 — CID 42633209

IUPAC3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCO[C@H](C)COCc1ccc([C@H]2[C@H](CCC(=O)N3CCCC3)CNC[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1
InChIInChI=1S/C37H55N3O6/c1-4-44-28(2)25-43-26-29-8-11-31(12-9-29)37-32(13-15-36(41)40-16-5-6-17-40)23-38-24-35(37)46-27-30-10-14-34-33(22-30)39(19-21-45-34)18-7-20-42-3/h8-12,14,22,28,32,35,37-38H,4-7,13,15-21,23-27H2,1-3H3/t28-,32-,35+,37+/m1/s1
InChIKeyMTFYQTBBVMMCGW-HSOYUVOQSA-N
MW637.86 g/mol
LogP5.15
Rot. Bonds17

About 3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 42633209) has the molecular formula C37H55N3O6 and a molecular weight of 637.86 g/mol. Its IUPAC name is 3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID42633209
Molecular FormulaC37H55N3O6
Molecular Weight637.86 g/mol
Exact Mass637.41
IUPAC Name3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCO[C@H](C)COCc1ccc([C@H]2[C@H](CCC(=O)N3CCCC3)CNC[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1
InChIInChI=1S/C37H55N3O6/c1-4-44-28(2)25-43-26-29-8-11-31(12-9-29)37-32(13-15-36(41)40-16-5-6-17-40)23-38-24-35(37)46-27-30-10-14-34-33(22-30)39(19-21-45-34)18-7-20-42-3/h8-12,14,22,28,32,35,37-38H,4-7,13,15-21,23-27H2,1-3H3/t28-,32-,35+,37+/m1/s1
InChIKeyMTFYQTBBVMMCGW-HSOYUVOQSA-N
XLogP5.15
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.86
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 42633209) is 3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one is CCO[C@H](C)COCc1ccc([C@H]2[C@H](CCC(=O)N3CCCC3)CNC[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1.
What is the InChIKey of 3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is MTFYQTBBVMMCGW-HSOYUVOQSA-N. The full InChI is InChI=1S/C37H55N3O6/c1-4-44-28(2)25-43-26-29-8-11-31(12-9-29)37-32(13-15-36(41)40-16-5-6-17-40)23-38-24-35(37)46-27-30-10-14-34-33(22-30)39(19-21-45-34)18-7-20-42-3/h8-12,14,22,28,32,35,37-38H,4-7,13,15-21,23-27H2,1-3H3/t28-,32-,35+,37+/m1/s1.
What are the key properties of 3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 637.86 g/mol, XLogP of 5.15, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 42633209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).