[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone

C28H35N7O — CID 59191463

IUPAC[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone
SMILESCc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)N4CCCCC4)cn3)[C@H](C)C2)c1C
InChIInChI=1S/C28H35N7O/c1-20-19-34(27-22(3)21(2)24(31-32-27)16-23-10-6-4-7-11-23)14-15-35(20)26-18-29-25(17-30-26)28(36)33-12-8-5-9-13-33/h4,6-7,10-11,17-18,20H,5,8-9,12-16,19H2,1-3H3/t20-/m1/s1
InChIKeyQUXPQHIINGITCR-HXUWFJFHSA-N
MW485.64 g/mol
LogP3.82
Rot. Bonds5

About [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone

[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone (PubChem CID 59191463) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone
PubChem CID59191463
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone
SMILESCc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)N4CCCCC4)cn3)[C@H](C)C2)c1C
InChIInChI=1S/C28H35N7O/c1-20-19-34(27-22(3)21(2)24(31-32-27)16-23-10-6-4-7-11-23)14-15-35(20)26-18-29-25(17-30-26)28(36)33-12-8-5-9-13-33/h4,6-7,10-11,17-18,20H,5,8-9,12-16,19H2,1-3H3/t20-/m1/s1
InChIKeyQUXPQHIINGITCR-HXUWFJFHSA-N
XLogP3.82
TPSA78.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone (CID 59191463) is [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone is Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)N4CCCCC4)cn3)[C@H](C)C2)c1C.
What is the InChIKey of [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is QUXPQHIINGITCR-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H35N7O/c1-20-19-34(27-22(3)21(2)24(31-32-27)16-23-10-6-4-7-11-23)14-15-35(20)26-18-29-25(17-30-26)28(36)33-12-8-5-9-13-33/h4,6-7,10-11,17-18,20H,5,8-9,12-16,19H2,1-3H3/t20-/m1/s1.
What are the key properties of [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone?
[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 485.64 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 59191463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).