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

C24H32N4O2 — CID 110212226

IUPAC2'-(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
SMILESCC12CCC(CC1C(=O)N1CCN3CCCC3C1)C1(C2)NC(=O)c2ccccc2N1
InChIInChI=1S/C24H32N4O2/c1-23-9-8-16(24(15-23)25-20-7-3-2-6-18(20)21(29)26-24)13-19(23)22(30)28-12-11-27-10-4-5-17(27)14-28/h2-3,6-7,16-17,19,25H,4-5,8-15H2,1H3,(H,26,29)
InChIKeyFAOJJDMFNZOAEQ-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.67
Rot. Bonds1

About 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

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 (PubChem CID 110212226) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2'-(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
PubChem CID110212226
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name2'-(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
SMILESCC12CCC(CC1C(=O)N1CCN3CCCC3C1)C1(C2)NC(=O)c2ccccc2N1
InChIInChI=1S/C24H32N4O2/c1-23-9-8-16(24(15-23)25-20-7-3-2-6-18(20)21(29)26-24)13-19(23)22(30)28-12-11-27-10-4-5-17(27)14-28/h2-3,6-7,16-17,19,25H,4-5,8-15H2,1H3,(H,26,29)
InChIKeyFAOJJDMFNZOAEQ-UHFFFAOYSA-N
XLogP2.67
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC(CC1C(=O)N1CCN3CCCC3C1)C1(C2)NC(=O)c2ccccc2N1.
What is the InChIKey of 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?
The InChIKey is FAOJJDMFNZOAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-23-9-8-16(24(15-23)25-20-7-3-2-6-18(20)21(29)26-24)13-19(23)22(30)28-12-11-27-10-4-5-17(27)14-28/h2-3,6-7,16-17,19,25H,4-5,8-15H2,1H3,(H,26,29).
What are the key properties of 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?
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 has a molecular weight of 408.55 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110212226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).