4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid

C30H31N3O4 — CID 177372380

IUPAC4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid
SMILESCC1(C)CC=C(c2ccc(N3CCOCC3)cc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C30H31N3O4/c1-30(2)14-13-25(20-5-10-24(11-6-20)33-15-17-37-18-16-33)26-19-23(9-12-27(26)30)32-29(36)31-22-7-3-21(4-8-22)28(34)35/h3-13,19H,14-18H2,1-2H3,(H,34,35)(H2,31,32,36)
InChIKeyKSGXWZGQGXAWJM-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.98
Rot. Bonds5

About 4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid

4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid (PubChem CID 177372380) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid
PubChem CID177372380
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid
SMILESCC1(C)CC=C(c2ccc(N3CCOCC3)cc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C30H31N3O4/c1-30(2)14-13-25(20-5-10-24(11-6-20)33-15-17-37-18-16-33)26-19-23(9-12-27(26)30)32-29(36)31-22-7-3-21(4-8-22)28(34)35/h3-13,19H,14-18H2,1-2H3,(H,34,35)(H2,31,32,36)
InChIKeyKSGXWZGQGXAWJM-UHFFFAOYSA-N
XLogP5.98
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid (CID 177372380) is 4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid is CC1(C)CC=C(c2ccc(N3CCOCC3)cc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid?
The InChIKey is KSGXWZGQGXAWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-30(2)14-13-25(20-5-10-24(11-6-20)33-15-17-37-18-16-33)26-19-23(9-12-27(26)30)32-29(36)31-22-7-3-21(4-8-22)28(34)35/h3-13,19H,14-18H2,1-2H3,(H,34,35)(H2,31,32,36).
What are the key properties of 4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid?
4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid has a molecular weight of 497.60 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 177372380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).