2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C22H22ClN5 — CID 57476785

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESClc1ccc(CN2CC3CN(c4ccc(-c5ccccc5)nn4)CC3C2)cn1
InChIInChI=1S/C22H22ClN5/c23-21-8-6-16(10-24-21)11-27-12-18-14-28(15-19(18)13-27)22-9-7-20(25-26-22)17-4-2-1-3-5-17/h1-10,18-19H,11-15H2
InChIKeyMHYRUAVUYIIOBC-UHFFFAOYSA-N
MW391.91 g/mol
LogP3.76
Rot. Bonds4

About 2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 57476785) has the molecular formula C22H22ClN5 and a molecular weight of 391.91 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID57476785
Molecular FormulaC22H22ClN5
Molecular Weight391.91 g/mol
Exact Mass391.16
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESClc1ccc(CN2CC3CN(c4ccc(-c5ccccc5)nn4)CC3C2)cn1
InChIInChI=1S/C22H22ClN5/c23-21-8-6-16(10-24-21)11-27-12-18-14-28(15-19(18)13-27)22-9-7-20(25-26-22)17-4-2-1-3-5-17/h1-10,18-19H,11-15H2
InChIKeyMHYRUAVUYIIOBC-UHFFFAOYSA-N
XLogP3.76
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 57476785) is 2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Clc1ccc(CN2CC3CN(c4ccc(-c5ccccc5)nn4)CC3C2)cn1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is MHYRUAVUYIIOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5/c23-21-8-6-16(10-24-21)11-27-12-18-14-28(15-19(18)13-27)22-9-7-20(25-26-22)17-4-2-1-3-5-17/h1-10,18-19H,11-15H2.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 391.91 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 57476785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).