2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate

C30H42N6O10 — CID 143931061

IUPAC2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate
SMILESCC1CC2CC(C)C3(OOC(CCOC(=O)Nc4ccc([N+](=O)[O-])c5nonc45)(CCC(=O)NCCN4CCOCC4)O3)C(C1)C2
InChIInChI=1S/C30H42N6O10/c1-19-15-21-17-20(2)30(22(16-19)18-21)43-29(44-45-30,6-5-25(37)31-8-9-35-10-13-41-14-11-35)7-12-42-28(38)32-23-3-4-24(36(39)40)27-26(23)33-46-34-27/h3-4,19-22H,5-18H2,1-2H3,(H,31,37)(H,32,38)
InChIKeyOFSSDJIGXNVCOH-UHFFFAOYSA-N
MW646.70 g/mol
LogP3.76
Rot. Bonds11

About 2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate

2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate (PubChem CID 143931061) has the molecular formula C30H42N6O10 and a molecular weight of 646.70 g/mol. Its IUPAC name is 2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate.

Molecular Properties

Compound Name2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate
PubChem CID143931061
Molecular FormulaC30H42N6O10
Molecular Weight646.70 g/mol
Exact Mass646.30
IUPAC Name2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate
SMILESCC1CC2CC(C)C3(OOC(CCOC(=O)Nc4ccc([N+](=O)[O-])c5nonc45)(CCC(=O)NCCN4CCOCC4)O3)C(C1)C2
InChIInChI=1S/C30H42N6O10/c1-19-15-21-17-20(2)30(22(16-19)18-21)43-29(44-45-30,6-5-25(37)31-8-9-35-10-13-41-14-11-35)7-12-42-28(38)32-23-3-4-24(36(39)40)27-26(23)33-46-34-27/h3-4,19-22H,5-18H2,1-2H3,(H,31,37)(H,32,38)
InChIKeyOFSSDJIGXNVCOH-UHFFFAOYSA-N
XLogP3.76
TPSA189.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate?
The IUPAC name of 2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate (CID 143931061) is 2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate.
What is the SMILES notation for 2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate?
The canonical SMILES for 2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate is CC1CC2CC(C)C3(OOC(CCOC(=O)Nc4ccc([N+](=O)[O-])c5nonc45)(CCC(=O)NCCN4CCOCC4)O3)C(C1)C2.
What is the InChIKey of 2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate?
The InChIKey is OFSSDJIGXNVCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O10/c1-19-15-21-17-20(2)30(22(16-19)18-21)43-29(44-45-30,6-5-25(37)31-8-9-35-10-13-41-14-11-35)7-12-42-28(38)32-23-3-4-24(36(39)40)27-26(23)33-46-34-27/h3-4,19-22H,5-18H2,1-2H3,(H,31,37)(H,32,38).
What are the key properties of 2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate?
2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate has a molecular weight of 646.70 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate is sourced from PubChem (CID 143931061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).