[3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate

C21H37N3O7S — CID 163747813

IUPAC[3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate
SMILESCN1C(C)(C)CC(C(=O)CC(CCO[N+](=O)[O-])C(=O)NC2CCS(=O)(=O)CC2)CC1(C)C
InChIInChI=1S/C21H37N3O7S/c1-20(2)13-16(14-21(3,4)23(20)5)18(25)12-15(6-9-31-24(27)28)19(26)22-17-7-10-32(29,30)11-8-17/h15-17H,6-14H2,1-5H3,(H,22,26)
InChIKeyRCPSNHNYMAVKDW-UHFFFAOYSA-N
MW475.61 g/mol
LogP1.75
Rot. Bonds9

About [3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate

[3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate (PubChem CID 163747813) has the molecular formula C21H37N3O7S and a molecular weight of 475.61 g/mol. Its IUPAC name is [3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate.

Molecular Properties

Compound Name[3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate
PubChem CID163747813
Molecular FormulaC21H37N3O7S
Molecular Weight475.61 g/mol
Exact Mass475.24
IUPAC Name[3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate
SMILESCN1C(C)(C)CC(C(=O)CC(CCO[N+](=O)[O-])C(=O)NC2CCS(=O)(=O)CC2)CC1(C)C
InChIInChI=1S/C21H37N3O7S/c1-20(2)13-16(14-21(3,4)23(20)5)18(25)12-15(6-9-31-24(27)28)19(26)22-17-7-10-32(29,30)11-8-17/h15-17H,6-14H2,1-5H3,(H,22,26)
InChIKeyRCPSNHNYMAVKDW-UHFFFAOYSA-N
XLogP1.75
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate?
The IUPAC name of [3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate (CID 163747813) is [3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate.
What is the SMILES notation for [3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate?
The canonical SMILES for [3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate is CN1C(C)(C)CC(C(=O)CC(CCO[N+](=O)[O-])C(=O)NC2CCS(=O)(=O)CC2)CC1(C)C.
What is the InChIKey of [3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate?
The InChIKey is RCPSNHNYMAVKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O7S/c1-20(2)13-16(14-21(3,4)23(20)5)18(25)12-15(6-9-31-24(27)28)19(26)22-17-7-10-32(29,30)11-8-17/h15-17H,6-14H2,1-5H3,(H,22,26).
What are the key properties of [3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate?
[3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate has a molecular weight of 475.61 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1,1-dioxothian-4-yl)carbamoyl]-5-oxo-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] nitrate is sourced from PubChem (CID 163747813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).