5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate

C35H49N5O13 — CID 145497083

About 5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate

5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 145497083) has the molecular formula C35H49N5O13 and a molecular weight of 747.80 g/mol. Its IUPAC name is 5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 145497083
• Molecular Formula: C35H49N5O13
• Molecular Weight: 747.80 g/mol
• Exact Mass: 747.33
• IUPAC Name: 5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate
• SMILES: CNC(=O)CC1CC(c2ccc(OC)cc2)C(OCc2ccc3c(c2)N(CCCOC)CCO3)CN1C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
• InChI: InChI=1S/C35H49N5O13/c1-36-34(41)21-27-20-30(26-9-11-28(48-3)12-10-26)33(51-23-25-8-13-32-31(19-25)37(15-18-49-32)14-6-16-47-2)22-38(27)35(42)50-17-5-4-7-29(53-40(45)46)24-52-39(43)44/h8-13,19,27,29-30,33H,4-7,14-18,20-24H2,1-3H3,(H,36,41)
• InChIKey: CPNRKAQSOHGFAR-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 203.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.80
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate?

The IUPAC name of 5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate (CID 145497083) is 5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate.

What is the SMILES notation for 5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate?

The canonical SMILES for 5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate is CNC(=O)CC1CC(c2ccc(OC)cc2)C(OCc2ccc3c(c2)N(CCCOC)CCO3)CN1C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].

What is the InChIKey of 5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate?

The InChIKey is CPNRKAQSOHGFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O13/c1-36-34(41)21-27-20-30(26-9-11-28(48-3)12-10-26)33(51-23-25-8-13-32-31(19-25)37(15-18-49-32)14-6-16-47-2)22-38(27)35(42)50-17-5-4-7-29(53-40(45)46)24-52-39(43)44/h8-13,19,27,29-30,33H,4-7,14-18,20-24H2,1-3H3,(H,36,41).

What are the key properties of 5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate?

5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 747.80 g/mol, XLogP of 3.90, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dinitrooxyhexyl 4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 145497083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).