(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

C25H36N4O2 — CID 124996486

IUPAC(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
SMILESC[C@H]1CCCCN1CCNC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2N1
InChIInChI=1S/C25H36N4O2/c1-17-7-5-6-13-29(17)14-12-26-23(31)20-15-18-10-11-24(20,2)16-25(18)27-21-9-4-3-8-19(21)22(30)28-25/h3-4,8-9,17-18,20,27H,5-7,10-16H2,1-2H3,(H,26,31)(H,28,30)/t17-,18+,20-,24-,25-/m0/s1
InChIKeyQTKGBJSIUXKRNT-FYHNJHMJSA-N
MW424.59 g/mol
LogP3.36
Rot. Bonds4

About (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

(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 (PubChem CID 124996486) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124996486
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name(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
SMILESC[C@H]1CCCCN1CCNC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2N1
InChIInChI=1S/C25H36N4O2/c1-17-7-5-6-13-29(17)14-12-26-23(31)20-15-18-10-11-24(20,2)16-25(18)27-21-9-4-3-8-19(21)22(30)28-25/h3-4,8-9,17-18,20,27H,5-7,10-16H2,1-2H3,(H,26,31)(H,28,30)/t17-,18+,20-,24-,25-/m0/s1
InChIKeyQTKGBJSIUXKRNT-FYHNJHMJSA-N
XLogP3.36
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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'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)-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'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
(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'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'-methyl-2'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 110212214
2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 110212219
(1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 95793442

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCCCN1CCNC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2N1.
What is the InChIKey of (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?
The InChIKey is QTKGBJSIUXKRNT-FYHNJHMJSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-17-7-5-6-13-29(17)14-12-26-23(31)20-15-18-10-11-24(20,2)16-25(18)27-21-9-4-3-8-19(21)22(30)28-25/h3-4,8-9,17-18,20,27H,5-7,10-16H2,1-2H3,(H,26,31)(H,28,30)/t17-,18+,20-,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.59 g/mol, XLogP of 3.36, 4 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'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 is sourced from PubChem (CID 124996486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).