(5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane

C16H27N3O2 — CID 124741907

IUPAC(5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane
SMILESCc1nn(C(C)C)cc1CN1C[C@H](C)O[C@@]2(CCOC2)C1
InChIInChI=1S/C16H27N3O2/c1-12(2)19-9-15(14(4)17-19)8-18-7-13(3)21-16(10-18)5-6-20-11-16/h9,12-13H,5-8,10-11H2,1-4H3/t13-,16-/m0/s1
InChIKeyWYYMOTPRAPIZJS-BBRMVZONSA-N
MW293.41 g/mol
LogP2.15
Rot. Bonds3

About (5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane

(5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane (PubChem CID 124741907) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane
PubChem CID124741907
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane
SMILESCc1nn(C(C)C)cc1CN1C[C@H](C)O[C@@]2(CCOC2)C1
InChIInChI=1S/C16H27N3O2/c1-12(2)19-9-15(14(4)17-19)8-18-7-13(3)21-16(10-18)5-6-20-11-16/h9,12-13H,5-8,10-11H2,1-4H3/t13-,16-/m0/s1
InChIKeyWYYMOTPRAPIZJS-BBRMVZONSA-N
XLogP2.15
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of (5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane (CID 124741907) is (5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for (5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane is Cc1nn(C(C)C)cc1CN1C[C@H](C)O[C@@]2(CCOC2)C1.
What is the InChIKey of (5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane?
The InChIKey is WYYMOTPRAPIZJS-BBRMVZONSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12(2)19-9-15(14(4)17-19)8-18-7-13(3)21-16(10-18)5-6-20-11-16/h9,12-13H,5-8,10-11H2,1-4H3/t13-,16-/m0/s1.
What are the key properties of (5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane?
(5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane has a molecular weight of 293.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 124741907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).