methyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate

C34H36N2O3 — CID 126696294

IUPACmethyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(NC(=O)C3(Cc4ccc(-c5ccc(N(C)C)cc5)cc4)CCCCC3)cccc2c1
InChIInChI=1S/C34H36N2O3/c1-36(2)29-17-14-26(15-18-29)25-12-10-24(11-13-25)23-34(20-5-4-6-21-34)33(38)35-31-9-7-8-27-22-28(32(37)39-3)16-19-30(27)31/h7-19,22H,4-6,20-21,23H2,1-3H3,(H,35,38)
InChIKeyRWTQJYYJZHFUBF-UHFFFAOYSA-N
MW520.67 g/mol
LogP7.49
Rot. Bonds7

About methyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate

methyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate (PubChem CID 126696294) has the molecular formula C34H36N2O3 and a molecular weight of 520.67 g/mol. Its IUPAC name is methyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate
PubChem CID126696294
Molecular FormulaC34H36N2O3
Molecular Weight520.67 g/mol
Exact Mass520.27
IUPAC Namemethyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(NC(=O)C3(Cc4ccc(-c5ccc(N(C)C)cc5)cc4)CCCCC3)cccc2c1
InChIInChI=1S/C34H36N2O3/c1-36(2)29-17-14-26(15-18-29)25-12-10-24(11-13-25)23-34(20-5-4-6-21-34)33(38)35-31-9-7-8-27-22-28(32(37)39-3)16-19-30(27)31/h7-19,22H,4-6,20-21,23H2,1-3H3,(H,35,38)
InChIKeyRWTQJYYJZHFUBF-UHFFFAOYSA-N
XLogP7.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate?
The IUPAC name of methyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate (CID 126696294) is methyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate?
The canonical SMILES for methyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate is COC(=O)c1ccc2c(NC(=O)C3(Cc4ccc(-c5ccc(N(C)C)cc5)cc4)CCCCC3)cccc2c1.
What is the InChIKey of methyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate?
The InChIKey is RWTQJYYJZHFUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O3/c1-36(2)29-17-14-26(15-18-29)25-12-10-24(11-13-25)23-34(20-5-4-6-21-34)33(38)35-31-9-7-8-27-22-28(32(37)39-3)16-19-30(27)31/h7-19,22H,4-6,20-21,23H2,1-3H3,(H,35,38).
What are the key properties of methyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate?
methyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 7.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate is sourced from PubChem (CID 126696294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).