2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone

C22H34N4O3 — CID 154818159

IUPAC2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(C2CCN(C(=O)c3c4c(nn3C)CCCC4)CC2)CC1
InChIInChI=1S/C22H34N4O3/c1-24-21(18-5-3-4-6-19(18)23-24)22(28)26-13-9-17(10-14-26)16-7-11-25(12-8-16)20(27)15-29-2/h16-17H,3-15H2,1-2H3
InChIKeyAWKSPMJOWMUHMK-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.04
Rot. Bonds4

About 2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone

2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 154818159) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone
PubChem CID154818159
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(C2CCN(C(=O)c3c4c(nn3C)CCCC4)CC2)CC1
InChIInChI=1S/C22H34N4O3/c1-24-21(18-5-3-4-6-19(18)23-24)22(28)26-13-9-17(10-14-26)16-7-11-25(12-8-16)20(27)15-29-2/h16-17H,3-15H2,1-2H3
InChIKeyAWKSPMJOWMUHMK-UHFFFAOYSA-N
XLogP2.04
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone (CID 154818159) is 2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone is COCC(=O)N1CCC(C2CCN(C(=O)c3c4c(nn3C)CCCC4)CC2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is AWKSPMJOWMUHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-24-21(18-5-3-4-6-19(18)23-24)22(28)26-13-9-17(10-14-26)16-7-11-25(12-8-16)20(27)15-29-2/h16-17H,3-15H2,1-2H3.
What are the key properties of 2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone?
2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 402.54 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 154818159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).