(1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

C16H27N3O2 — CID 70768642

IUPAC(1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
SMILESCC(C)(C)c1cc(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)[nH]n1
InChIInChI=1S/C16H27N3O2/c1-15(2,3)12-8-11(17-18-12)10-19-6-4-16(5-7-19)13(20)9-14(16)21/h8,13-14,20-21H,4-7,9-10H2,1-3H3,(H,17,18)/t13-,14+
InChIKeyHLLGMOZWESMQGZ-OKILXGFUSA-N
MW293.41 g/mol
LogP1.41
Rot. Bonds2

About (1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

(1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol (PubChem CID 70768642) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
PubChem CID70768642
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
SMILESCC(C)(C)c1cc(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)[nH]n1
InChIInChI=1S/C16H27N3O2/c1-15(2,3)12-8-11(17-18-12)10-19-6-4-16(5-7-19)13(20)9-14(16)21/h8,13-14,20-21H,4-7,9-10H2,1-3H3,(H,17,18)/t13-,14+
InChIKeyHLLGMOZWESMQGZ-OKILXGFUSA-N
XLogP1.41
TPSA72.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The IUPAC name of (1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol (CID 70768642) is (1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol.
What is the SMILES notation for (1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The canonical SMILES for (1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol is CC(C)(C)c1cc(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)[nH]n1.
What is the InChIKey of (1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The InChIKey is HLLGMOZWESMQGZ-OKILXGFUSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-15(2,3)12-8-11(17-18-12)10-19-6-4-16(5-7-19)13(20)9-14(16)21/h8,13-14,20-21H,4-7,9-10H2,1-3H3,(H,17,18)/t13-,14+.
What are the key properties of (1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
(1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol has a molecular weight of 293.41 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-7-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol is sourced from PubChem (CID 70768642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).