[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone

C25H30N6O2 — CID 25226572

IUPAC[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone
SMILESC[C@H]1CN(c2nnc(-c3ccc(CO)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1
InChIInChI=1S/C25H30N6O2/c1-18-16-30(13-14-31(18)25(33)29-11-3-2-4-12-29)24-22-15-26-10-9-21(22)23(27-28-24)20-7-5-19(17-32)6-8-20/h5-10,15,18,32H,2-4,11-14,16-17H2,1H3/t18-/m0/s1
InChIKeyOIGQLDYGTNWLNV-SFHVURJKSA-N
MW446.56 g/mol
LogP3.30
Rot. Bonds3

About [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone

[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone (PubChem CID 25226572) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone
PubChem CID25226572
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone
SMILESC[C@H]1CN(c2nnc(-c3ccc(CO)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1
InChIInChI=1S/C25H30N6O2/c1-18-16-30(13-14-31(18)25(33)29-11-3-2-4-12-29)24-22-15-26-10-9-21(22)23(27-28-24)20-7-5-19(17-32)6-8-20/h5-10,15,18,32H,2-4,11-14,16-17H2,1H3/t18-/m0/s1
InChIKeyOIGQLDYGTNWLNV-SFHVURJKSA-N
XLogP3.30
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone (CID 25226572) is [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone is C[C@H]1CN(c2nnc(-c3ccc(CO)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1.
What is the InChIKey of [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is OIGQLDYGTNWLNV-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-18-16-30(13-14-31(18)25(33)29-11-3-2-4-12-29)24-22-15-26-10-9-21(22)23(27-28-24)20-7-5-19(17-32)6-8-20/h5-10,15,18,32H,2-4,11-14,16-17H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone?
[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 446.56 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 25226572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).