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

C36H55N3O5 — CID 70252729

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

3-[(2S,5R)-5-[[(2S)-2-cyclohexa-2,4-dien-1-yl-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (PubChem CID 70252729) has the molecular formula C36H55N3O5 and a molecular weight of 609.85 g/mol. Its IUPAC name is 3-[(2S,5R)-5-[[(2S)-2-cyclohexa-2,4-dien-1-yl-4-(3-methoxypropyl)-2-methyl-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-[[(2S)-2-cyclohexa-2,4-dien-1-yl-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
• PubChem CID: 70252729
• Molecular Formula: C36H55N3O5
• Molecular Weight: 609.85 g/mol
• Exact Mass: 609.41
• IUPAC Name: 3-[(2S,5R)-5-[[(2S)-2-cyclohexa-2,4-dien-1-yl-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
• SMILES: COCCCN1C[C@](C)(C2C=CC=CC2)Oc2ccc(CO[C@@H]3CC[C@@H](CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc21
• InChI: InChI=1S/C36H55N3O5/c1-35(2,34(40)38-23-27-15-19-42-20-16-27)22-30-12-13-31(24-37-30)43-25-28-11-14-33-32(21-28)39(17-8-18-41-4)26-36(3,44-33)29-9-6-5-7-10-29/h5-7,9,11,14,21,27,29-31,37H,8,10,12-13,15-20,22-26H2,1-4H3,(H,38,40)/t29?,30-,31+,36+/m0/s1
• InChIKey: HBDWYAAZYNRBFZ-FDBCGJRLSA-N
• XLogP: 5.41
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.85
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[(2S)-2-cyclohexa-2,4-dien-1-yl-4-(3-methoxypropyl)-2-methyl-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-[[(2S)-2-cyclohexa-2,4-dien-1-yl-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (CID 70252729) is 3-[(2S,5R)-5-[[(2S)-2-cyclohexa-2,4-dien-1-yl-4-(3-methoxypropyl)-2-methyl-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-[[(2S)-2-cyclohexa-2,4-dien-1-yl-4-(3-methoxypropyl)-2-methyl-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-[[(2S)-2-cyclohexa-2,4-dien-1-yl-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide is COCCCN1C[C@](C)(C2C=CC=CC2)Oc2ccc(CO[C@@H]3CC[C@@H](CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc21.

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

The InChIKey is HBDWYAAZYNRBFZ-FDBCGJRLSA-N. The full InChI is InChI=1S/C36H55N3O5/c1-35(2,34(40)38-23-27-15-19-42-20-16-27)22-30-12-13-31(24-37-30)43-25-28-11-14-33-32(21-28)39(17-8-18-41-4)26-36(3,44-33)29-9-6-5-7-10-29/h5-7,9,11,14,21,27,29-31,37H,8,10,12-13,15-20,22-26H2,1-4H3,(H,38,40)/t29?,30-,31+,36+/m0/s1.

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

3-[(2S,5R)-5-[[(2S)-2-cyclohexa-2,4-dien-1-yl-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 609.85 g/mol, XLogP of 5.41, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5R)-5-[[(2S)-2-cyclohexa-2,4-dien-1-yl-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 70252729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).