1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

C28H28ClN5O2 — CID 171795952

IUPAC1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cccc(-c4ccnc(N5CCN6CCCC6C5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C28H28ClN5O2/c1-31-12-15-34(28(31)36)25-8-7-19(16-24(25)29)22-5-2-6-23(27(22)35)20-9-10-30-26(17-20)33-14-13-32-11-3-4-21(32)18-33/h2,5-10,12,15-17,21,35H,3-4,11,13-14,18H2,1H3
InChIKeyRVRAIGQEGYOSPW-UHFFFAOYSA-N
MW502.02 g/mol
LogP4.55
Rot. Bonds4

About 1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 171795952) has the molecular formula C28H28ClN5O2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
PubChem CID171795952
Molecular FormulaC28H28ClN5O2
Molecular Weight502.02 g/mol
Exact Mass501.19
IUPAC Name1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cccc(-c4ccnc(N5CCN6CCCC6C5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C28H28ClN5O2/c1-31-12-15-34(28(31)36)25-8-7-19(16-24(25)29)22-5-2-6-23(27(22)35)20-9-10-30-26(17-20)33-14-13-32-11-3-4-21(32)18-33/h2,5-10,12,15-17,21,35H,3-4,11,13-14,18H2,1H3
InChIKeyRVRAIGQEGYOSPW-UHFFFAOYSA-N
XLogP4.55
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 171795952) is 1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cccc(-c4ccnc(N5CCN6CCCC6C5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The InChIKey is RVRAIGQEGYOSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2/c1-31-12-15-34(28(31)36)25-8-7-19(16-24(25)29)22-5-2-6-23(27(22)35)20-9-10-30-26(17-20)33-14-13-32-11-3-4-21(32)18-33/h2,5-10,12,15-17,21,35H,3-4,11,13-14,18H2,1H3.
What are the key properties of 1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 502.02 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 171795952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).