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-N-(oxan-4-yl)propanamide

C35H51N3O6 — CID 59218133

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-N-(oxan-4-yl)propanamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)NC4CCOCC4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C35H51N3O6/c1-35(2,34(39)37-27-12-17-42-18-13-27)22-28-21-30(26-7-9-29(41-4)10-8-26)33(23-36-28)44-24-25-6-11-32-31(20-25)38(15-19-43-32)14-5-16-40-3/h6-11,20,27-28,30,33,36H,5,12-19,21-24H2,1-4H3,(H,37,39)/t28-,30+,33-/m0/s1
InChIKeyQFADARFDVXBAPK-HCJVQNJKSA-N
MW609.81 g/mol
LogP4.67
Rot. Bonds13

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-N-(oxan-4-yl)propanamide

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-N-(oxan-4-yl)propanamide (PubChem CID 59218133) has the molecular formula C35H51N3O6 and a molecular weight of 609.81 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-N-(oxan-4-yl)propanamide.

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-N-(oxan-4-yl)propanamide
PubChem CID59218133
Molecular FormulaC35H51N3O6
Molecular Weight609.81 g/mol
Exact Mass609.38
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-N-(oxan-4-yl)propanamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)NC4CCOCC4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C35H51N3O6/c1-35(2,34(39)37-27-12-17-42-18-13-27)22-28-21-30(26-7-9-29(41-4)10-8-26)33(23-36-28)44-24-25-6-11-32-31(20-25)38(15-19-43-32)14-5-16-40-3/h6-11,20,27-28,30,33,36H,5,12-19,21-24H2,1-4H3,(H,37,39)/t28-,30+,33-/m0/s1
InChIKeyQFADARFDVXBAPK-HCJVQNJKSA-N
XLogP4.67
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.81
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 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-N-(oxan-4-yl)propanamide?
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-N-(oxan-4-yl)propanamide (CID 59218133) 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-N-(oxan-4-yl)propanamide.
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-N-(oxan-4-yl)propanamide?
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-N-(oxan-4-yl)propanamide is COCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)NC4CCOCC4)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-N-(oxan-4-yl)propanamide?
The InChIKey is QFADARFDVXBAPK-HCJVQNJKSA-N. The full InChI is InChI=1S/C35H51N3O6/c1-35(2,34(39)37-27-12-17-42-18-13-27)22-28-21-30(26-7-9-29(41-4)10-8-26)33(23-36-28)44-24-25-6-11-32-31(20-25)38(15-19-43-32)14-5-16-40-3/h6-11,20,27-28,30,33,36H,5,12-19,21-24H2,1-4H3,(H,37,39)/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-N-(oxan-4-yl)propanamide?
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-N-(oxan-4-yl)propanamide has a molecular weight of 609.81 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 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-N-(oxan-4-yl)propanamide is sourced from PubChem (CID 59218133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).