(1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine

C20H28N4O — CID 97100700

IUPAC(1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine
SMILESCCO[C@@H]1C[C@@H](NCc2cn(C)nc2-c2ccncc2)C12CCCC2
InChIInChI=1S/C20H28N4O/c1-3-25-18-12-17(20(18)8-4-5-9-20)22-13-16-14-24(2)23-19(16)15-6-10-21-11-7-15/h6-7,10-11,14,17-18,22H,3-5,8-9,12-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyLEFGOJNRRHBCCI-QZTJIDSGSA-N
MW340.47 g/mol
LogP3.31
Rot. Bonds6

About (1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine

(1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine (PubChem CID 97100700) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine.

Molecular Properties

Compound Name(1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine
PubChem CID97100700
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine
SMILESCCO[C@@H]1C[C@@H](NCc2cn(C)nc2-c2ccncc2)C12CCCC2
InChIInChI=1S/C20H28N4O/c1-3-25-18-12-17(20(18)8-4-5-9-20)22-13-16-14-24(2)23-19(16)15-6-10-21-11-7-15/h6-7,10-11,14,17-18,22H,3-5,8-9,12-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyLEFGOJNRRHBCCI-QZTJIDSGSA-N
XLogP3.31
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
CID 112705354
3-ethoxy-N-[(3-methyl-4-pyridinyl)methyl]spiro[3.4]octan-1-amine
CID 114699252
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine
CID 103851896
N,N-dimethyl-1-[[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]methyl]cyclopentan-1-amine
CID 47611796
3-ethoxy-N-[(2-ethylphenyl)methyl]spiro[3.3]heptan-1-amine
CID 65294485
N-[(2-chlorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295569
(1S,3S)-3-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[3.4]octan-1-amine
CID 97044556
(1R,3R)-3-ethoxy-N-(1,2-oxazol-5-ylmethyl)spiro[3.5]nonan-1-amine
CID 124680812
(1R,3R)-3-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[3.4]octan-1-amine
CID 97044557
(1R,3S)-3-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[3.4]octan-1-amine
CID 97044558
(1S,3S)-3-ethoxy-N-(1,2-oxazol-5-ylmethyl)spiro[3.5]nonan-1-amine
CID 124680815
3-ethoxy-N-[(2-fluorophenyl)methyl]spiro[3.3]heptan-1-amine
CID 65295573

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine?
The IUPAC name of (1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine (CID 97100700) is (1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine.
What is the SMILES notation for (1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine?
The canonical SMILES for (1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine is CCO[C@@H]1C[C@@H](NCc2cn(C)nc2-c2ccncc2)C12CCCC2.
What is the InChIKey of (1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine?
The InChIKey is LEFGOJNRRHBCCI-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H28N4O/c1-3-25-18-12-17(20(18)8-4-5-9-20)22-13-16-14-24(2)23-19(16)15-6-10-21-11-7-15/h6-7,10-11,14,17-18,22H,3-5,8-9,12-13H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine?
(1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine has a molecular weight of 340.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-ethoxy-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[3.4]octan-1-amine is sourced from PubChem (CID 97100700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).