N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide

C36H29N3O3 — CID 118053171

IUPACN-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide
SMILESO=C(Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@@H](c2ccc3ccccc3c2)O1)c1ccccc1
InChIInChI=1S/C36H29N3O3/c40-34(26-12-5-2-6-13-26)38-36-37-32-22-28(24-9-3-1-4-10-24)17-19-31(32)35(41)39(36)23-30-18-20-33(42-30)29-16-15-25-11-7-8-14-27(25)21-29/h1-17,19,21-22,30,33H,18,20,23H2,(H,37,38,40)/t30-,33-/m0/s1
InChIKeyWQTGILWZUJDLHM-DITALETJSA-N
MW551.65 g/mol
LogP7.39
Rot. Bonds6

About N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide

N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide (PubChem CID 118053171) has the molecular formula C36H29N3O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide
PubChem CID118053171
Molecular FormulaC36H29N3O3
Molecular Weight551.65 g/mol
Exact Mass551.22
IUPAC NameN-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide
SMILESO=C(Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@@H](c2ccc3ccccc3c2)O1)c1ccccc1
InChIInChI=1S/C36H29N3O3/c40-34(26-12-5-2-6-13-26)38-36-37-32-22-28(24-9-3-1-4-10-24)17-19-31(32)35(41)39(36)23-30-18-20-33(42-30)29-16-15-25-11-7-8-14-27(25)21-29/h1-17,19,21-22,30,33H,18,20,23H2,(H,37,38,40)/t30-,33-/m0/s1
InChIKeyWQTGILWZUJDLHM-DITALETJSA-N
XLogP7.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide?
The IUPAC name of N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide (CID 118053171) is N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide.
What is the SMILES notation for N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide?
The canonical SMILES for N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide is O=C(Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@@H](c2ccc3ccccc3c2)O1)c1ccccc1.
What is the InChIKey of N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide?
The InChIKey is WQTGILWZUJDLHM-DITALETJSA-N. The full InChI is InChI=1S/C36H29N3O3/c40-34(26-12-5-2-6-13-26)38-36-37-32-22-28(24-9-3-1-4-10-24)17-19-31(32)35(41)39(36)23-30-18-20-33(42-30)29-16-15-25-11-7-8-14-27(25)21-29/h1-17,19,21-22,30,33H,18,20,23H2,(H,37,38,40)/t30-,33-/m0/s1.
What are the key properties of N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide?
N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide has a molecular weight of 551.65 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide is sourced from PubChem (CID 118053171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).