(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane

C18H23N3O — CID 124520492

IUPAC(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane
SMILESCn1cc(CN2CC[C@]3(C[C@H](c4ccccc4)CO3)C2)cn1
InChIInChI=1S/C18H23N3O/c1-20-11-15(10-19-20)12-21-8-7-18(14-21)9-17(13-22-18)16-5-3-2-4-6-16/h2-6,10-11,17H,7-9,12-14H2,1H3/t17-,18-/m0/s1
InChIKeyNISGUEIHBYIOBH-ROUUACIJSA-N
MW297.40 g/mol
LogP2.57
Rot. Bonds3

About (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane

(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 124520492) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane
PubChem CID124520492
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane
SMILESCn1cc(CN2CC[C@]3(C[C@H](c4ccccc4)CO3)C2)cn1
InChIInChI=1S/C18H23N3O/c1-20-11-15(10-19-20)12-21-8-7-18(14-21)9-17(13-22-18)16-5-3-2-4-6-16/h2-6,10-11,17H,7-9,12-14H2,1H3/t17-,18-/m0/s1
InChIKeyNISGUEIHBYIOBH-ROUUACIJSA-N
XLogP2.57
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155835616
(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521701
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane
CID 97485296
(3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 124821973
7-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076709
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777995
(3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97477913
N-(3-fluorophenyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076704
(3R)-8-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 97371263
N-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]benzamide
CID 124822025
N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
CID 134077586
(3S)-3-ethoxy-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97450663

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane (CID 124520492) is (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane is Cn1cc(CN2CC[C@]3(C[C@H](c4ccccc4)CO3)C2)cn1.
What is the InChIKey of (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is NISGUEIHBYIOBH-ROUUACIJSA-N. The full InChI is InChI=1S/C18H23N3O/c1-20-11-15(10-19-20)12-21-8-7-18(14-21)9-17(13-22-18)16-5-3-2-4-6-16/h2-6,10-11,17H,7-9,12-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane?
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 297.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 124520492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).