acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane

C42H69N3O8 — CID 143499916

About acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane

acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane (PubChem CID 143499916) has the molecular formula C42H69N3O8 and a molecular weight of 744.03 g/mol. Its IUPAC name is acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane.

Molecular Properties

• Compound Name: acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane
• PubChem CID: 143499916
• Molecular Formula: C42H69N3O8
• Molecular Weight: 744.03 g/mol
• Exact Mass: 743.51
• IUPAC Name: acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane
• SMILES: CC=O.COCC(C)CC1CCCCC1.COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)[C@@H]3C[C@H](C)CN(C(=O)OC(C)(C)C)C3)C3CC3)cc21
• InChI: InChI=1S/C29H43N3O6.C11H22O.C2H4O/c1-19-15-20(18-30(17-19)27(35)38-28(2,3)4)25(33)32(21-9-10-21)22-11-12-24-23(16-22)31(13-8-14-36-7)26(34)29(5,6)37-24;1-10(9-12-2)8-11-6-4-3-5-7-11;1-2-3/h11-12,16,19-21H,8-10,13-15,17-18H2,1-7H3;10-11H,3-9H2,1-2H3;2H,1H3/t19-,20+;;/m0../s1
• InChIKey: ABMWLUAGHUWIBB-HUQPAIQZSA-N
• XLogP: 8.06
• TPSA: 114.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.03
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane?

The IUPAC name of acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane (CID 143499916) is acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane.

What is the SMILES notation for acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane?

The canonical SMILES for acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane is CC=O.COCC(C)CC1CCCCC1.COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)[C@@H]3C[C@H](C)CN(C(=O)OC(C)(C)C)C3)C3CC3)cc21.

What is the InChIKey of acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane?

The InChIKey is ABMWLUAGHUWIBB-HUQPAIQZSA-N. The full InChI is InChI=1S/C29H43N3O6.C11H22O.C2H4O/c1-19-15-20(18-30(17-19)27(35)38-28(2,3)4)25(33)32(21-9-10-21)22-11-12-24-23(16-22)31(13-8-14-36-7)26(34)29(5,6)37-24;1-10(9-12-2)8-11-6-4-3-5-7-11;1-2-3/h11-12,16,19-21H,8-10,13-15,17-18H2,1-7H3;10-11H,3-9H2,1-2H3;2H,1H3/t19-,20+;;/m0../s1.

What are the key properties of acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane?

acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane has a molecular weight of 744.03 g/mol, XLogP of 8.06, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane is sourced from PubChem (CID 143499916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).