[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate

C35H39N7O7 — CID 143266323

IUPAC[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2=NNN(COC(=O)OCc3cccc(CO[N+](=O)[O-])c3)N2)cc1
InChIInChI=1S/C35H39N7O7/c1-2-3-13-31-36-35(18-6-7-19-35)33(43)40(31)21-25-14-16-28(17-15-25)29-11-4-5-12-30(29)32-37-39-41(38-32)24-48-34(44)47-22-26-9-8-10-27(20-26)23-49-42(45)46/h4-5,8-12,14-17,20,39H,2-3,6-7,13,18-19,21-24H2,1H3,(H,37,38)
InChIKeyDEDXWIDBGUZIIC-UHFFFAOYSA-N
MW669.74 g/mol
LogP5.60
Rot. Bonds14

About [5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate

[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate (PubChem CID 143266323) has the molecular formula C35H39N7O7 and a molecular weight of 669.74 g/mol. Its IUPAC name is [5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate.

Molecular Properties

Compound Name[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate
PubChem CID143266323
Molecular FormulaC35H39N7O7
Molecular Weight669.74 g/mol
Exact Mass669.29
IUPAC Name[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2=NNN(COC(=O)OCc3cccc(CO[N+](=O)[O-])c3)N2)cc1
InChIInChI=1S/C35H39N7O7/c1-2-3-13-31-36-35(18-6-7-19-35)33(43)40(31)21-25-14-16-28(17-15-25)29-11-4-5-12-30(29)32-37-39-41(38-32)24-48-34(44)47-22-26-9-8-10-27(20-26)23-49-42(45)46/h4-5,8-12,14-17,20,39H,2-3,6-7,13,18-19,21-24H2,1H3,(H,37,38)
InChIKeyDEDXWIDBGUZIIC-UHFFFAOYSA-N
XLogP5.60
TPSA160.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.74
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate?
The IUPAC name of [5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate (CID 143266323) is [5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate.
What is the SMILES notation for [5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate?
The canonical SMILES for [5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2=NNN(COC(=O)OCc3cccc(CO[N+](=O)[O-])c3)N2)cc1.
What is the InChIKey of [5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate?
The InChIKey is DEDXWIDBGUZIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O7/c1-2-3-13-31-36-35(18-6-7-19-35)33(43)40(31)21-25-14-16-28(17-15-25)29-11-4-5-12-30(29)32-37-39-41(38-32)24-48-34(44)47-22-26-9-8-10-27(20-26)23-49-42(45)46/h4-5,8-12,14-17,20,39H,2-3,6-7,13,18-19,21-24H2,1H3,(H,37,38).
What are the key properties of [5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate?
[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate has a molecular weight of 669.74 g/mol, XLogP of 5.60, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazol-2-yl]methyl [3-(nitrooxymethyl)phenyl]methyl carbonate is sourced from PubChem (CID 143266323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).