(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C20H25N3O2 — CID 98058014

IUPAC(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC=CCNC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2N1
InChIInChI=1S/C20H25N3O2/c1-3-10-21-18(25)15-11-13-8-9-19(15,2)12-20(13)22-16-7-5-4-6-14(16)17(24)23-20/h3-7,13,15,22H,1,8-12H2,2H3,(H,21,25)(H,23,24)/t13-,15-,19+,20-/m1/s1
InChIKeyABGXFBMVSLDRIC-NIJZUDBWSA-N
MW339.44 g/mol
LogP2.67
Rot. Bonds3

About (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 98058014) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID98058014
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC=CCNC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2N1
InChIInChI=1S/C20H25N3O2/c1-3-10-21-18(25)15-11-13-8-9-19(15,2)12-20(13)22-16-7-5-4-6-14(16)17(24)23-20/h3-7,13,15,22H,1,8-12H2,2H3,(H,21,25)(H,23,24)/t13-,15-,19+,20-/m1/s1
InChIKeyABGXFBMVSLDRIC-NIJZUDBWSA-N
XLogP2.67
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.67
H-Bond Donors ≤ 53
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 (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 98058014) is (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is C=CCNC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2N1.
What is the InChIKey of (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is ABGXFBMVSLDRIC-NIJZUDBWSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-3-10-21-18(25)15-11-13-8-9-19(15,2)12-20(13)22-16-7-5-4-6-14(16)17(24)23-20/h3-7,13,15,22H,1,8-12H2,2H3,(H,21,25)(H,23,24)/t13-,15-,19+,20-/m1/s1.
What are the key properties of (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 98058014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).