(2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide

C35H50ClN3O5 — CID 24852195

IUPAC(2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide
SMILESCOCCCN1CC(C)(c2cccc(Cl)c2)Oc2ccc(CO[C@@H]3CC[C@@H](C[C@@H](C)C(=O)NCC4CCOCC4)NC3)cc21
InChIInChI=1S/C35H50ClN3O5/c1-25(34(40)38-21-26-12-16-42-17-13-26)18-30-9-10-31(22-37-30)43-23-27-8-11-33-32(19-27)39(14-5-15-41-3)24-35(2,44-33)28-6-4-7-29(36)20-28/h4,6-8,11,19-20,25-26,30-31,37H,5,9-10,12-18,21-24H2,1-3H3,(H,38,40)/t25-,30+,31-,35?/m1/s1
InChIKeyGUSBXRIZMBTVTG-NLRGAIPKSA-N
MW628.25 g/mol
LogP5.70
Rot. Bonds13

About (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide

(2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide (PubChem CID 24852195) has the molecular formula C35H50ClN3O5 and a molecular weight of 628.25 g/mol. Its IUPAC name is (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide
PubChem CID24852195
Molecular FormulaC35H50ClN3O5
Molecular Weight628.25 g/mol
Exact Mass627.34
IUPAC Name(2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide
SMILESCOCCCN1CC(C)(c2cccc(Cl)c2)Oc2ccc(CO[C@@H]3CC[C@@H](C[C@@H](C)C(=O)NCC4CCOCC4)NC3)cc21
InChIInChI=1S/C35H50ClN3O5/c1-25(34(40)38-21-26-12-16-42-17-13-26)18-30-9-10-31(22-37-30)43-23-27-8-11-33-32(19-27)39(14-5-15-41-3)24-35(2,44-33)28-6-4-7-29(36)20-28/h4,6-8,11,19-20,25-26,30-31,37H,5,9-10,12-18,21-24H2,1-3H3,(H,38,40)/t25-,30+,31-,35?/m1/s1
InChIKeyGUSBXRIZMBTVTG-NLRGAIPKSA-N
XLogP5.70
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.25
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide?
The IUPAC name of (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide (CID 24852195) is (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide.
What is the SMILES notation for (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide?
The canonical SMILES for (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide is COCCCN1CC(C)(c2cccc(Cl)c2)Oc2ccc(CO[C@@H]3CC[C@@H](C[C@@H](C)C(=O)NCC4CCOCC4)NC3)cc21.
What is the InChIKey of (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide?
The InChIKey is GUSBXRIZMBTVTG-NLRGAIPKSA-N. The full InChI is InChI=1S/C35H50ClN3O5/c1-25(34(40)38-21-26-12-16-42-17-13-26)18-30-9-10-31(22-37-30)43-23-27-8-11-33-32(19-27)39(14-5-15-41-3)24-35(2,44-33)28-6-4-7-29(36)20-28/h4,6-8,11,19-20,25-26,30-31,37H,5,9-10,12-18,21-24H2,1-3H3,(H,38,40)/t25-,30+,31-,35?/m1/s1.
What are the key properties of (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide?
(2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 628.25 g/mol, XLogP of 5.70, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 24852195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).