(1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C26H31N3O3 — CID 98057938

IUPAC(1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2C[C@@H]3CC[C@]2(C)C[C@]32NC(=O)c3ccccc3N2)cc1
InChIInChI=1S/C26H31N3O3/c1-25-13-11-18(26(16-25)28-22-6-4-3-5-20(22)23(30)29-26)15-21(25)24(31)27-14-12-17-7-9-19(32-2)10-8-17/h3-10,18,21,28H,11-16H2,1-2H3,(H,27,31)(H,29,30)/t18-,21+,25+,26-/m0/s1
InChIKeyJFVRXAQSODJUJU-JZSYQYRNSA-N
MW433.55 g/mol
LogP3.73
Rot. Bonds5

About (1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 98057938) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID98057938
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2C[C@@H]3CC[C@]2(C)C[C@]32NC(=O)c3ccccc3N2)cc1
InChIInChI=1S/C26H31N3O3/c1-25-13-11-18(26(16-25)28-22-6-4-3-5-20(22)23(30)29-26)15-21(25)24(31)27-14-12-17-7-9-19(32-2)10-8-17/h3-10,18,21,28H,11-16H2,1-2H3,(H,27,31)(H,29,30)/t18-,21+,25+,26-/m0/s1
InChIKeyJFVRXAQSODJUJU-JZSYQYRNSA-N
XLogP3.73
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide with MolForge

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Related Compounds

(1'R,2S,2'S,4'R)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793861
(1'R,2S,2'S,4'R)-N-(2-hydroxyethyl)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793858
(1'R,2S,2'S,4'R)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793875
(1'S,2S,2'S,4'R)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98057960
(1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98057959
(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
(1'R,2S,2'R,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793453
(1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124911044
(1'R,2S,2'S,4'S)-1'-methyl-4-oxo-N-propan-2-ylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98057921
(1'S,2S,2'R,4'R)-1'-methyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124996486
(1'S,2S,2'R,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124962348
(2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212472

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 98057938) is (1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is COc1ccc(CCNC(=O)[C@H]2C[C@@H]3CC[C@]2(C)C[C@]32NC(=O)c3ccccc3N2)cc1.
What is the InChIKey of (1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is JFVRXAQSODJUJU-JZSYQYRNSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-25-13-11-18(26(16-25)28-22-6-4-3-5-20(22)23(30)29-26)15-21(25)24(31)27-14-12-17-7-9-19(32-2)10-8-17/h3-10,18,21,28H,11-16H2,1-2H3,(H,27,31)(H,29,30)/t18-,21+,25+,26-/m0/s1.
What are the key properties of (1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 98057938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).