[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C17H27N3O2 — CID 97114507

IUPAC[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCCC[C@]1(CO)CCCN(C(=O)c2n[nH]c3c2CCCC3)C1
InChIInChI=1S/C17H27N3O2/c1-2-8-17(12-21)9-5-10-20(11-17)16(22)15-13-6-3-4-7-14(13)18-19-15/h21H,2-12H2,1H3,(H,18,19)/t17-/m0/s1
InChIKeyAFMJORDLMBZDMU-KRWDZBQOSA-N
MW305.42 g/mol
LogP2.30
Rot. Bonds4

About [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 97114507) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID97114507
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCCC[C@]1(CO)CCCN(C(=O)c2n[nH]c3c2CCCC3)C1
InChIInChI=1S/C17H27N3O2/c1-2-8-17(12-21)9-5-10-20(11-17)16(22)15-13-6-3-4-7-14(13)18-19-15/h21H,2-12H2,1H3,(H,18,19)/t17-/m0/s1
InChIKeyAFMJORDLMBZDMU-KRWDZBQOSA-N
XLogP2.30
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 97114507) is [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is CCC[C@]1(CO)CCCN(C(=O)c2n[nH]c3c2CCCC3)C1.
What is the InChIKey of [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is AFMJORDLMBZDMU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-2-8-17(12-21)9-5-10-20(11-17)16(22)15-13-6-3-4-7-14(13)18-19-15/h21H,2-12H2,1H3,(H,18,19)/t17-/m0/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 305.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 97114507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).