1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone

C31H36N4O — CID 177355706

IUPAC1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(C2CCN(C(C)/C(C)=C/c3c(-c4ccc5c(c4)CNN5)ccnc3C)CC2)cc1
InChIInChI=1S/C31H36N4O/c1-20(22(3)35-15-12-26(13-16-35)25-7-5-24(6-8-25)23(4)36)17-30-21(2)32-14-11-29(30)27-9-10-31-28(18-27)19-33-34-31/h5-11,14,17-18,22,26,33-34H,12-13,15-16,19H2,1-4H3/b20-17+
InChIKeyXKUWWQAFKXBYML-LVZFUZTISA-N
MW480.66 g/mol
LogP6.36
Rot. Bonds6

About 1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone

1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone (PubChem CID 177355706) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is 1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone
PubChem CID177355706
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(C2CCN(C(C)/C(C)=C/c3c(-c4ccc5c(c4)CNN5)ccnc3C)CC2)cc1
InChIInChI=1S/C31H36N4O/c1-20(22(3)35-15-12-26(13-16-35)25-7-5-24(6-8-25)23(4)36)17-30-21(2)32-14-11-29(30)27-9-10-31-28(18-27)19-33-34-31/h5-11,14,17-18,22,26,33-34H,12-13,15-16,19H2,1-4H3/b20-17+
InChIKeyXKUWWQAFKXBYML-LVZFUZTISA-N
XLogP6.36
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone (CID 177355706) is 1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone is CC(=O)c1ccc(C2CCN(C(C)/C(C)=C/c3c(-c4ccc5c(c4)CNN5)ccnc3C)CC2)cc1.
What is the InChIKey of 1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone?
The InChIKey is XKUWWQAFKXBYML-LVZFUZTISA-N. The full InChI is InChI=1S/C31H36N4O/c1-20(22(3)35-15-12-26(13-16-35)25-7-5-24(6-8-25)23(4)36)17-30-21(2)32-14-11-29(30)27-9-10-31-28(18-27)19-33-34-31/h5-11,14,17-18,22,26,33-34H,12-13,15-16,19H2,1-4H3/b20-17+.
What are the key properties of 1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone?
1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone has a molecular weight of 480.66 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone is sourced from PubChem (CID 177355706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).