(1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one

C25H30N6O2 — CID 124998325

IUPAC(1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
SMILESC[C@@]12CC[C@@H](C[C@H]1C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C2)NC(=O)c2ccccc2N1
InChIInChI=1S/C25H30N6O2/c1-24-8-7-17(25(16-24)28-20-6-3-2-5-18(20)21(32)29-25)15-19(24)22(33)30-11-13-31(14-12-30)23-26-9-4-10-27-23/h2-6,9-10,17,19,28H,7-8,11-16H2,1H3,(H,29,32)/t17-,19-,24-,25-/m0/s1
InChIKeyRGUXRXXMCULTIU-ZGZPNVMRSA-N
MW446.56 g/mol
LogP2.50
Rot. Bonds2

About (1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one

(1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one (PubChem CID 124998325) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is (1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one.

Molecular Properties

Compound Name(1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
PubChem CID124998325
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name(1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
SMILESC[C@@]12CC[C@@H](C[C@H]1C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C2)NC(=O)c2ccccc2N1
InChIInChI=1S/C25H30N6O2/c1-24-8-7-17(25(16-24)28-20-6-3-2-5-18(20)21(32)29-25)15-19(24)22(33)30-11-13-31(14-12-30)23-26-9-4-10-27-23/h2-6,9-10,17,19,28H,7-8,11-16H2,1H3,(H,29,32)/t17-,19-,24-,25-/m0/s1
InChIKeyRGUXRXXMCULTIU-ZGZPNVMRSA-N
XLogP2.50
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one with MolForge

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Related Compounds

1'-methyl-2'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 110212214
(1'S,2R,2'R,4'R)-1'-methyl-2'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 124909813
(1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one
CID 124911534
2'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 110212226
(1'S,2S,2'S,4'S)-2'-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 95793459
ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate
CID 124911132
(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
(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)-N-(2-hydroxyethyl)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793858
(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'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'R)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793875

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one?
The IUPAC name of (1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one (CID 124998325) is (1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one.
What is the SMILES notation for (1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one?
The canonical SMILES for (1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one is C[C@@]12CC[C@@H](C[C@H]1C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C2)NC(=O)c2ccccc2N1.
What is the InChIKey of (1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one?
The InChIKey is RGUXRXXMCULTIU-ZGZPNVMRSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-24-8-7-17(25(16-24)28-20-6-3-2-5-18(20)21(32)29-25)15-19(24)22(33)30-11-13-31(14-12-30)23-26-9-4-10-27-23/h2-6,9-10,17,19,28H,7-8,11-16H2,1H3,(H,29,32)/t17-,19-,24-,25-/m0/s1.
What are the key properties of (1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one?
(1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one has a molecular weight of 446.56 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one is sourced from PubChem (CID 124998325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).