[(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

C20H24Cl2N4O2 — CID 171486596

IUPAC[(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2cnc3n2C[C@H](c2c(O)ccc(Cl)c2Cl)C3)CC1
InChIInChI=1S/C20H24Cl2N4O2/c1-12(2)24-5-7-25(8-6-24)20(28)15-10-23-17-9-13(11-26(15)17)18-16(27)4-3-14(21)19(18)22/h3-4,10,12-13,27H,5-9,11H2,1-2H3/t13-/m1/s1
InChIKeySMBOSPHCOLMHPH-CYBMUJFWSA-N
MW423.34 g/mol
LogP3.40
Rot. Bonds3

About [(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

[(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 171486596) has the molecular formula C20H24Cl2N4O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is [(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID171486596
Molecular FormulaC20H24Cl2N4O2
Molecular Weight423.34 g/mol
Exact Mass422.13
IUPAC Name[(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2cnc3n2C[C@H](c2c(O)ccc(Cl)c2Cl)C3)CC1
InChIInChI=1S/C20H24Cl2N4O2/c1-12(2)24-5-7-25(8-6-24)20(28)15-10-23-17-9-13(11-26(15)17)18-16(27)4-3-14(21)19(18)22/h3-4,10,12-13,27H,5-9,11H2,1-2H3/t13-/m1/s1
InChIKeySMBOSPHCOLMHPH-CYBMUJFWSA-N
XLogP3.40
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 171486596) is [(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2cnc3n2C[C@H](c2c(O)ccc(Cl)c2Cl)C3)CC1.
What is the InChIKey of [(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is SMBOSPHCOLMHPH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24Cl2N4O2/c1-12(2)24-5-7-25(8-6-24)20(28)15-10-23-17-9-13(11-26(15)17)18-16(27)4-3-14(21)19(18)22/h3-4,10,12-13,27H,5-9,11H2,1-2H3/t13-/m1/s1.
What are the key properties of [(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 423.34 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 171486596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).