(5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane

C19H25N3O2 — CID 125140111

IUPAC(5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane
SMILESC[C@@H]1CN(Cc2cnn(Cc3ccccc3)c2)C[C@@]2(CCOC2)O1
InChIInChI=1S/C19H25N3O2/c1-16-10-21(14-19(24-16)7-8-23-15-19)11-18-9-20-22(13-18)12-17-5-3-2-4-6-17/h2-6,9,13,16H,7-8,10-12,14-15H2,1H3/t16-,19-/m1/s1
InChIKeyCOELNEZXTLAWJM-VQIMIIECSA-N
MW327.43 g/mol
LogP2.31
Rot. Bonds4

About (5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane

(5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane (PubChem CID 125140111) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane
PubChem CID125140111
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane
SMILESC[C@@H]1CN(Cc2cnn(Cc3ccccc3)c2)C[C@@]2(CCOC2)O1
InChIInChI=1S/C19H25N3O2/c1-16-10-21(14-19(24-16)7-8-23-15-19)11-18-9-20-22(13-18)12-17-5-3-2-4-6-17/h2-6,9,13,16H,7-8,10-12,14-15H2,1H3/t16-,19-/m1/s1
InChIKeyCOELNEZXTLAWJM-VQIMIIECSA-N
XLogP2.31
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of (5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane (CID 125140111) is (5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for (5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane is C[C@@H]1CN(Cc2cnn(Cc3ccccc3)c2)C[C@@]2(CCOC2)O1.
What is the InChIKey of (5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane?
The InChIKey is COELNEZXTLAWJM-VQIMIIECSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-16-10-21(14-19(24-16)7-8-23-15-19)11-18-9-20-22(13-18)12-17-5-3-2-4-6-17/h2-6,9,13,16H,7-8,10-12,14-15H2,1H3/t16-,19-/m1/s1.
What are the key properties of (5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane?
(5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane has a molecular weight of 327.43 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 125140111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).