6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide

C37H33N3O3 — CID 140549581

IUPAC6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide
SMILESNC(=O)c1ccc2cc(C[C@](O)(CCO)c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)ccc2c1
InChIInChI=1S/C37H33N3O3/c38-35(42)30-19-18-28-22-27(16-17-29(28)23-30)24-36(43,20-21-41)34-25-40(26-39-34)37(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-19,22-23,25-26,41,43H,20-21,24H2,(H2,38,42)/t36-/m1/s1
InChIKeyINKXPLJZQGRNKQ-PSXMRANNSA-N
MW567.69 g/mol
LogP5.79
Rot. Bonds10

About 6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide

6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide (PubChem CID 140549581) has the molecular formula C37H33N3O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is 6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide
PubChem CID140549581
Molecular FormulaC37H33N3O3
Molecular Weight567.69 g/mol
Exact Mass567.25
IUPAC Name6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide
SMILESNC(=O)c1ccc2cc(C[C@](O)(CCO)c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)ccc2c1
InChIInChI=1S/C37H33N3O3/c38-35(42)30-19-18-28-22-27(16-17-29(28)23-30)24-36(43,20-21-41)34-25-40(26-39-34)37(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-19,22-23,25-26,41,43H,20-21,24H2,(H2,38,42)/t36-/m1/s1
InChIKeyINKXPLJZQGRNKQ-PSXMRANNSA-N
XLogP5.79
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide?
The IUPAC name of 6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide (CID 140549581) is 6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide.
What is the SMILES notation for 6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide?
The canonical SMILES for 6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide is NC(=O)c1ccc2cc(C[C@](O)(CCO)c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)ccc2c1.
What is the InChIKey of 6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide?
The InChIKey is INKXPLJZQGRNKQ-PSXMRANNSA-N. The full InChI is InChI=1S/C37H33N3O3/c38-35(42)30-19-18-28-22-27(16-17-29(28)23-30)24-36(43,20-21-41)34-25-40(26-39-34)37(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-19,22-23,25-26,41,43H,20-21,24H2,(H2,38,42)/t36-/m1/s1.
What are the key properties of 6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide?
6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide is sourced from PubChem (CID 140549581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).