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-(1-methylpiperidin-4-yl)propanamide

C36H54N4O5 — CID 25166821

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-(1-methylpiperidin-4-yl)propanamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)NC4CCN(C)CC4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C36H54N4O5/c1-36(2,35(41)38-28-13-16-39(3)17-14-28)23-29-22-31(27-8-10-30(43-5)11-9-27)34(24-37-29)45-25-26-7-12-33-32(21-26)40(18-20-44-33)15-6-19-42-4/h7-12,21,28-29,31,34,37H,6,13-20,22-25H2,1-5H3,(H,38,41)/t29-,31+,34-/m0/s1
InChIKeyNBMQXEIGNOIOOY-VJKSVHRDSA-N
MW622.85 g/mol
LogP4.59
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-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)propanamide (PubChem CID 25166821) has the molecular formula C36H54N4O5 and a molecular weight of 622.85 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-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)propanamide
PubChem CID25166821
Molecular FormulaC36H54N4O5
Molecular Weight622.85 g/mol
Exact Mass622.41
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-(1-methylpiperidin-4-yl)propanamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)NC4CCN(C)CC4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C36H54N4O5/c1-36(2,35(41)38-28-13-16-39(3)17-14-28)23-29-22-31(27-8-10-30(43-5)11-9-27)34(24-37-29)45-25-26-7-12-33-32(21-26)40(18-20-44-33)15-6-19-42-4/h7-12,21,28-29,31,34,37H,6,13-20,22-25H2,1-5H3,(H,38,41)/t29-,31+,34-/m0/s1
InChIKeyNBMQXEIGNOIOOY-VJKSVHRDSA-N
XLogP4.59
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.85
LogP ≤ 54.59
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-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)propanamide (CID 25166821) 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-(1-methylpiperidin-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-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)propanamide is COCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)NC4CCN(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-N-(1-methylpiperidin-4-yl)propanamide?
The InChIKey is NBMQXEIGNOIOOY-VJKSVHRDSA-N. The full InChI is InChI=1S/C36H54N4O5/c1-36(2,35(41)38-28-13-16-39(3)17-14-28)23-29-22-31(27-8-10-30(43-5)11-9-27)34(24-37-29)45-25-26-7-12-33-32(21-26)40(18-20-44-33)15-6-19-42-4/h7-12,21,28-29,31,34,37H,6,13-20,22-25H2,1-5H3,(H,38,41)/t29-,31+,34-/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-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)propanamide has a molecular weight of 622.85 g/mol, XLogP of 4.59, 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-(1-methylpiperidin-4-yl)propanamide is sourced from PubChem (CID 25166821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).