(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

C22H25N3O3 — CID 124962348

IUPAC(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
SMILESC[C@@]12CC[C@@H](C[C@H]1C(=O)NCc1ccco1)[C@]1(C2)NC(=O)c2ccccc2N1
InChIInChI=1S/C22H25N3O3/c1-21-9-8-14(11-17(21)20(27)23-12-15-5-4-10-28-15)22(13-21)24-18-7-3-2-6-16(18)19(26)25-22/h2-7,10,14,17,24H,8-9,11-13H2,1H3,(H,23,27)(H,25,26)/t14-,17-,21-,22-/m0/s1
InChIKeyHIHVNOAIJDUHCA-BFCZSIMMSA-N
MW379.46 g/mol
LogP3.27
Rot. Bonds3

About (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

(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 (PubChem CID 124962348) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124962348
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(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
SMILESC[C@@]12CC[C@@H](C[C@H]1C(=O)NCc1ccco1)[C@]1(C2)NC(=O)c2ccccc2N1
InChIInChI=1S/C22H25N3O3/c1-21-9-8-14(11-17(21)20(27)23-12-15-5-4-10-28-15)22(13-21)24-18-7-3-2-6-16(18)19(26)25-22/h2-7,10,14,17,24H,8-9,11-13H2,1H3,(H,23,27)(H,25,26)/t14-,17-,21-,22-/m0/s1
InChIKeyHIHVNOAIJDUHCA-BFCZSIMMSA-N
XLogP3.27
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069374
(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'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'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'S,2S,2'R,4'R)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124944917
(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'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'R,2S,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95803336
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CC[C@@H](C[C@H]1C(=O)NCc1ccco1)[C@]1(C2)NC(=O)c2ccccc2N1.
What is the InChIKey of (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?
The InChIKey is HIHVNOAIJDUHCA-BFCZSIMMSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-21-9-8-14(11-17(21)20(27)23-12-15-5-4-10-28-15)22(13-21)24-18-7-3-2-6-16(18)19(26)25-22/h2-7,10,14,17,24H,8-9,11-13H2,1H3,(H,23,27)(H,25,26)/t14-,17-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 379.46 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124962348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).