2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide

C37H36N4O8 — CID 175778748

IUPAC2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide
SMILESCc1c([N+](=O)[O-])ccc(C(N)=O)c1-c1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc(-c3c(C(N)=O)ccc([N+](=O)[O-])c3C)c(O)cc21
InChIInChI=1S/C37H36N4O8/c1-17-27(40(46)47)9-7-19(33(38)44)31(17)21-11-23-25(13-29(21)42)37(15-35(23,3)4)16-36(5,6)24-12-22(30(43)14-26(24)37)32-18(2)28(41(48)49)10-8-20(32)34(39)45/h7-14,42-43H,15-16H2,1-6H3,(H2,38,44)(H2,39,45)
InChIKeyWBZLQOGOUNXBCL-UHFFFAOYSA-N
MW664.72 g/mol
LogP6.71
Rot. Bonds6

About 2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide

2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide (PubChem CID 175778748) has the molecular formula C37H36N4O8 and a molecular weight of 664.72 g/mol. Its IUPAC name is 2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide
PubChem CID175778748
Molecular FormulaC37H36N4O8
Molecular Weight664.72 g/mol
Exact Mass664.25
IUPAC Name2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide
SMILESCc1c([N+](=O)[O-])ccc(C(N)=O)c1-c1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc(-c3c(C(N)=O)ccc([N+](=O)[O-])c3C)c(O)cc21
InChIInChI=1S/C37H36N4O8/c1-17-27(40(46)47)9-7-19(33(38)44)31(17)21-11-23-25(13-29(21)42)37(15-35(23,3)4)16-36(5,6)24-12-22(30(43)14-26(24)37)32-18(2)28(41(48)49)10-8-20(32)34(39)45/h7-14,42-43H,15-16H2,1-6H3,(H2,38,44)(H2,39,45)
InChIKeyWBZLQOGOUNXBCL-UHFFFAOYSA-N
XLogP6.71
TPSA212.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 56.71
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide?
The IUPAC name of 2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide (CID 175778748) is 2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for 2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for 2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide is Cc1c([N+](=O)[O-])ccc(C(N)=O)c1-c1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc(-c3c(C(N)=O)ccc([N+](=O)[O-])c3C)c(O)cc21.
What is the InChIKey of 2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide?
The InChIKey is WBZLQOGOUNXBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O8/c1-17-27(40(46)47)9-7-19(33(38)44)31(17)21-11-23-25(13-29(21)42)37(15-35(23,3)4)16-36(5,6)24-12-22(30(43)14-26(24)37)32-18(2)28(41(48)49)10-8-20(32)34(39)45/h7-14,42-43H,15-16H2,1-6H3,(H2,38,44)(H2,39,45).
What are the key properties of 2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide?
2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide has a molecular weight of 664.72 g/mol, XLogP of 6.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 175778748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).