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

C35H52N4O5 — CID 69072319

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

3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2-methyl-2-pyridin-4-yl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (PubChem CID 69072319) has the molecular formula C35H52N4O5 and a molecular weight of 608.82 g/mol. Its IUPAC name is 3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2-methyl-2-pyridin-4-yl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2-methyl-2-pyridin-4-yl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
• PubChem CID: 69072319
• Molecular Formula: C35H52N4O5
• Molecular Weight: 608.82 g/mol
• Exact Mass: 608.39
• IUPAC Name: 3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2-methyl-2-pyridin-4-yl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
• SMILES: COCCCN1CC(C)(c2ccncc2)Oc2ccc(CO[C@@H]3CC[C@@H](CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc21
• InChI: InChI=1S/C35H52N4O5/c1-34(2,33(40)38-22-26-12-18-42-19-13-26)21-29-7-8-30(23-37-29)43-24-27-6-9-32-31(20-27)39(16-5-17-41-4)25-35(3,44-32)28-10-14-36-15-11-28/h6,9-11,14-15,20,26,29-30,37H,5,7-8,12-13,16-19,21-25H2,1-4H3,(H,38,40)/t29-,30+,35?/m0/s1
• InChIKey: WCFDOHKFUCPLAM-CHGPBTCRSA-N
• XLogP: 4.83
• TPSA: 94.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.82
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2-methyl-2-pyridin-4-yl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?

The IUPAC name of 3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2-methyl-2-pyridin-4-yl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (CID 69072319) is 3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2-methyl-2-pyridin-4-yl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide.

What is the SMILES notation for 3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2-methyl-2-pyridin-4-yl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?

The canonical SMILES for 3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2-methyl-2-pyridin-4-yl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide is COCCCN1CC(C)(c2ccncc2)Oc2ccc(CO[C@@H]3CC[C@@H](CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc21.

What is the InChIKey of 3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2-methyl-2-pyridin-4-yl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?

The InChIKey is WCFDOHKFUCPLAM-CHGPBTCRSA-N. The full InChI is InChI=1S/C35H52N4O5/c1-34(2,33(40)38-22-26-12-18-42-19-13-26)21-29-7-8-30(23-37-29)43-24-27-6-9-32-31(20-27)39(16-5-17-41-4)25-35(3,44-32)28-10-14-36-15-11-28/h6,9-11,14-15,20,26,29-30,37H,5,7-8,12-13,16-19,21-25H2,1-4H3,(H,38,40)/t29-,30+,35?/m0/s1.

What are the key properties of 3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2-methyl-2-pyridin-4-yl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?

3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2-methyl-2-pyridin-4-yl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 608.82 g/mol, XLogP of 4.83, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2-methyl-2-pyridin-4-yl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 69072319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).