1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C21H27ClN6 — CID 87723709

IUPAC1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1CC2CCN(c3ccc(N4CCN(c5ccc(Cl)nn5)CC4)cc3)C2C1
InChIInChI=1S/C21H27ClN6/c1-25-14-16-8-9-28(19(16)15-25)18-4-2-17(3-5-18)26-10-12-27(13-11-26)21-7-6-20(22)23-24-21/h2-7,16,19H,8-15H2,1H3
InChIKeyUPILQXMDPFUTJP-UHFFFAOYSA-N
MW398.94 g/mol
LogP2.60
Rot. Bonds3

About 1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 87723709) has the molecular formula C21H27ClN6 and a molecular weight of 398.94 g/mol. Its IUPAC name is 1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID87723709
Molecular FormulaC21H27ClN6
Molecular Weight398.94 g/mol
Exact Mass398.20
IUPAC Name1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1CC2CCN(c3ccc(N4CCN(c5ccc(Cl)nn5)CC4)cc3)C2C1
InChIInChI=1S/C21H27ClN6/c1-25-14-16-8-9-28(19(16)15-25)18-4-2-17(3-5-18)26-10-12-27(13-11-26)21-7-6-20(22)23-24-21/h2-7,16,19H,8-15H2,1H3
InChIKeyUPILQXMDPFUTJP-UHFFFAOYSA-N
XLogP2.60
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 87723709) is 1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CN1CC2CCN(c3ccc(N4CCN(c5ccc(Cl)nn5)CC4)cc3)C2C1.
What is the InChIKey of 1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is UPILQXMDPFUTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6/c1-25-14-16-8-9-28(19(16)15-25)18-4-2-17(3-5-18)26-10-12-27(13-11-26)21-7-6-20(22)23-24-21/h2-7,16,19H,8-15H2,1H3.
What are the key properties of 1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 398.94 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 87723709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).