6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane

C44H44Cl2N10O10 — CID 161430316

IUPAC6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane
SMILESCN=C=O.CNC(=O)N1CCC2(C1)C(=O)N(c1ccc([N+](=O)[O-])cc1)CC(=O)N2Cc1ccc(Cl)cc1.O=C1CN(c2ccc([N+](=O)[O-])cc2)C(=O)C2(CCNC2)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN5O5.C20H19ClN4O4.C2H3NO/c1-24-21(31)25-11-10-22(14-25)20(30)26(17-6-8-18(9-7-17)28(32)33)13-19(29)27(22)12-15-2-4-16(23)5-3-15;21-15-3-1-14(2-4-15)11-24-18(26)12-23(19(27)20(24)9-10-22-13-20)16-5-7-17(8-6-16)25(28)29;1-3-2-4/h2-9H,10-14H2,1H3,(H,24,31);1-8,22H,9-13H2;1H3
InChIKeyVXXPMSXVWRDJKW-UHFFFAOYSA-N
MW943.80 g/mol
LogP4.72
Rot. Bonds8

About 6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane

6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane (PubChem CID 161430316) has the molecular formula C44H44Cl2N10O10 and a molecular weight of 943.80 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane
PubChem CID161430316
Molecular FormulaC44H44Cl2N10O10
Molecular Weight943.80 g/mol
Exact Mass942.26
IUPAC Name6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane
SMILESCN=C=O.CNC(=O)N1CCC2(C1)C(=O)N(c1ccc([N+](=O)[O-])cc1)CC(=O)N2Cc1ccc(Cl)cc1.O=C1CN(c2ccc([N+](=O)[O-])cc2)C(=O)C2(CCNC2)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN5O5.C20H19ClN4O4.C2H3NO/c1-24-21(31)25-11-10-22(14-25)20(30)26(17-6-8-18(9-7-17)28(32)33)13-19(29)27(22)12-15-2-4-16(23)5-3-15;21-15-3-1-14(2-4-15)11-24-18(26)12-23(19(27)20(24)9-10-22-13-20)16-5-7-17(8-6-16)25(28)29;1-3-2-4/h2-9H,10-14H2,1H3,(H,24,31);1-8,22H,9-13H2;1H3
InChIKeyVXXPMSXVWRDJKW-UHFFFAOYSA-N
XLogP4.72
TPSA241.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.80
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane (CID 161430316) is 6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane is CN=C=O.CNC(=O)N1CCC2(C1)C(=O)N(c1ccc([N+](=O)[O-])cc1)CC(=O)N2Cc1ccc(Cl)cc1.O=C1CN(c2ccc([N+](=O)[O-])cc2)C(=O)C2(CCNC2)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane?
The InChIKey is VXXPMSXVWRDJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O5.C20H19ClN4O4.C2H3NO/c1-24-21(31)25-11-10-22(14-25)20(30)26(17-6-8-18(9-7-17)28(32)33)13-19(29)27(22)12-15-2-4-16(23)5-3-15;21-15-3-1-14(2-4-15)11-24-18(26)12-23(19(27)20(24)9-10-22-13-20)16-5-7-17(8-6-16)25(28)29;1-3-2-4/h2-9H,10-14H2,1H3,(H,24,31);1-8,22H,9-13H2;1H3.
What are the key properties of 6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane?
6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane has a molecular weight of 943.80 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-N-methyl-9-(4-nitrophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide;6-[(4-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione;methylimino(oxo)methane is sourced from PubChem (CID 161430316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).