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

C25H29N3O4 — CID 98058181

IUPAC(1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3N2)c1
InChIInChI=1S/C25H29N3O4/c1-31-18-9-10-22(32-2)16(11-18)14-26-23(29)20-12-17-8-7-15(20)13-25(17)27-21-6-4-3-5-19(21)24(30)28-25/h3-6,9-11,15,17,20,27H,7-8,12-14H2,1-2H3,(H,26,29)(H,28,30)/t15-,17+,20-,25-/m1/s1
InChIKeyIURGBMNCHVLUNY-IRJNKLFQSA-N
MW435.52 g/mol
LogP3.31
Rot. Bonds5

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

(1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 98058181) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID98058181
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3N2)c1
InChIInChI=1S/C25H29N3O4/c1-31-18-9-10-22(32-2)16(11-18)14-26-23(29)20-12-17-8-7-15(20)13-25(17)27-21-6-4-3-5-19(21)24(30)28-25/h3-6,9-11,15,17,20,27H,7-8,12-14H2,1-2H3,(H,26,29)(H,28,30)/t15-,17+,20-,25-/m1/s1
InChIKeyIURGBMNCHVLUNY-IRJNKLFQSA-N
XLogP3.31
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212463
ethyl 2-[[(1'R,2R,2'R,4'S)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]amino]acetate
CID 98058039
(1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide
CID 98115303
(1'R,2S,2'S,4'S)-7-methoxy-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124819435
(2R)-N-cyclohexyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212435
(2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212472
(1'R,2R,2'R,4'S)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98058211
(1'R,2S,2'S,4'S)-N-[(2-fluorophenyl)methyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124798900
ethyl 1-[(2R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-3-carboxylate
CID 110212473
N-[(4-fluorophenyl)methyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220382
N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220286
(1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 98058073

Frequently Asked Questions

What is the IUPAC name of (1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 98058181) is (1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is COc1ccc(OC)c(CNC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3N2)c1.
What is the InChIKey of (1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is IURGBMNCHVLUNY-IRJNKLFQSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-31-18-9-10-22(32-2)16(11-18)14-26-23(29)20-12-17-8-7-15(20)13-25(17)27-21-6-4-3-5-19(21)24(30)28-25/h3-6,9-11,15,17,20,27H,7-8,12-14H2,1-2H3,(H,26,29)(H,28,30)/t15-,17+,20-,25-/m1/s1.
What are the key properties of (1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 98058181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).