2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C23H27ClN4O3 — CID 137416027

IUPAC2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)N4CCN5CCC[C@H]5C4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C23H27ClN4O3/c24-16-11-14-12-17(21(29)28-10-9-27-8-4-5-15(27)13-28)31-20(14)18-19(16)25-22(30)26-23(18)6-2-1-3-7-23/h11-12,15H,1-10,13H2,(H2,25,26,30)/t15-/m0/s1
InChIKeyUIBHYOMMKPWYOG-HNNXBMFYSA-N
MW442.95 g/mol
LogP4.30
Rot. Bonds1

About 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416027) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416027
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)N4CCN5CCC[C@H]5C4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C23H27ClN4O3/c24-16-11-14-12-17(21(29)28-10-9-27-8-4-5-15(27)13-28)31-20(14)18-19(16)25-22(30)26-23(18)6-2-1-3-7-23/h11-12,15H,1-10,13H2,(H2,25,26,30)/t15-/m0/s1
InChIKeyUIBHYOMMKPWYOG-HNNXBMFYSA-N
XLogP4.30
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416027) is 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(C(=O)N4CCN5CCC[C@H]5C4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is UIBHYOMMKPWYOG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c24-16-11-14-12-17(21(29)28-10-9-27-8-4-5-15(27)13-28)31-20(14)18-19(16)25-22(30)26-23(18)6-2-1-3-7-23/h11-12,15H,1-10,13H2,(H2,25,26,30)/t15-/m0/s1.
What are the key properties of 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 442.95 g/mol, XLogP of 4.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).