3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one

C35H52N4O5 — CID 25166820

IUPAC3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)N4CCN(C)CC4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C35H52N4O5/c1-35(2,34(40)39-16-14-37(3)15-17-39)23-28-22-30(27-8-10-29(42-5)11-9-27)33(24-36-28)44-25-26-7-12-32-31(21-26)38(18-20-43-32)13-6-19-41-4/h7-12,21,28,30,33,36H,6,13-20,22-25H2,1-5H3/t28-,30+,33-/m0/s1
InChIKeyFAODGYFDESFRTR-HCJVQNJKSA-N
MW608.82 g/mol
LogP4.15
Rot. Bonds12

About 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one

3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 25166820) has the molecular formula C35H52N4O5 and a molecular weight of 608.82 g/mol. Its IUPAC name is 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID25166820
Molecular FormulaC35H52N4O5
Molecular Weight608.82 g/mol
Exact Mass608.39
IUPAC Name3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)N4CCN(C)CC4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C35H52N4O5/c1-35(2,34(40)39-16-14-37(3)15-17-39)23-28-22-30(27-8-10-29(42-5)11-9-27)33(24-36-28)44-25-26-7-12-32-31(21-26)38(18-20-43-32)13-6-19-41-4/h7-12,21,28,30,33,36H,6,13-20,22-25H2,1-5H3/t28-,30+,33-/m0/s1
InChIKeyFAODGYFDESFRTR-HCJVQNJKSA-N
XLogP4.15
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.82
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one (CID 25166820) is 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one is COCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)N4CCN(C)CC4)C[C@@H]3c3ccc(OC)cc3)cc21.
What is the InChIKey of 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is FAODGYFDESFRTR-HCJVQNJKSA-N. The full InChI is InChI=1S/C35H52N4O5/c1-35(2,34(40)39-16-14-37(3)15-17-39)23-28-22-30(27-8-10-29(42-5)11-9-27)33(24-36-28)44-25-26-7-12-32-31(21-26)38(18-20-43-32)13-6-19-41-4/h7-12,21,28,30,33,36H,6,13-20,22-25H2,1-5H3/t28-,30+,33-/m0/s1.
What are the key properties of 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 608.82 g/mol, XLogP of 4.15, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 25166820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).