(1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C24H23N3O2 — CID 136832350

IUPAC(1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1[C@@H](c2nc3ccccc3c(=O)[nH]2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C24H23N3O2/c28-23-18-8-4-5-9-19(18)26-22(27-23)20-16-10-11-17(14-16)21(20)24(29)25-13-12-15-6-2-1-3-7-15/h1-11,16-17,20-21H,12-14H2,(H,25,29)(H,26,27,28)/t16-,17-,20-,21-/m0/s1
InChIKeyGBEAYLZWZNFPJY-USNOLKROSA-N
MW385.47 g/mol
LogP3.19
Rot. Bonds5

About (1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 136832350) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID136832350
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name(1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1[C@@H](c2nc3ccccc3c(=O)[nH]2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C24H23N3O2/c28-23-18-8-4-5-9-19(18)26-22(27-23)20-16-10-11-17(14-16)21(20)24(29)25-13-12-15-6-2-1-3-7-15/h1-11,16-17,20-21H,12-14H2,(H,25,29)(H,26,27,28)/t16-,17-,20-,21-/m0/s1
InChIKeyGBEAYLZWZNFPJY-USNOLKROSA-N
XLogP3.19
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 136832350) is (1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(NCCc1ccccc1)[C@@H]1[C@@H](c2nc3ccccc3c(=O)[nH]2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is GBEAYLZWZNFPJY-USNOLKROSA-N. The full InChI is InChI=1S/C24H23N3O2/c28-23-18-8-4-5-9-19(18)26-22(27-23)20-16-10-11-17(14-16)21(20)24(29)25-13-12-15-6-2-1-3-7-15/h1-11,16-17,20-21H,12-14H2,(H,25,29)(H,26,27,28)/t16-,17-,20-,21-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 136832350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).