[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone

C18H28N4O — CID 125163613

IUPAC[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
SMILESC[C@H]1CCCCN1C1CN(C(=O)c2c3c(nn2C)CCCC3)C1
InChIInChI=1S/C18H28N4O/c1-13-7-5-6-10-22(13)14-11-21(12-14)18(23)17-15-8-3-4-9-16(15)19-20(17)2/h13-14H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyXFJUFCMUUXPCPZ-ZDUSSCGKSA-N
MW316.45 g/mol
LogP2.00
Rot. Bonds2

About [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone

[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone (PubChem CID 125163613) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
PubChem CID125163613
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
SMILESC[C@H]1CCCCN1C1CN(C(=O)c2c3c(nn2C)CCCC3)C1
InChIInChI=1S/C18H28N4O/c1-13-7-5-6-10-22(13)14-11-21(12-14)18(23)17-15-8-3-4-9-16(15)19-20(17)2/h13-14H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyXFJUFCMUUXPCPZ-ZDUSSCGKSA-N
XLogP2.00
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The IUPAC name of [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone (CID 125163613) is [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone.
What is the SMILES notation for [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The canonical SMILES for [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone is C[C@H]1CCCCN1C1CN(C(=O)c2c3c(nn2C)CCCC3)C1.
What is the InChIKey of [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The InChIKey is XFJUFCMUUXPCPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N4O/c1-13-7-5-6-10-22(13)14-11-21(12-14)18(23)17-15-8-3-4-9-16(15)19-20(17)2/h13-14H,3-12H2,1-2H3/t13-/m0/s1.
What are the key properties of [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone has a molecular weight of 316.45 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone is sourced from PubChem (CID 125163613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).