(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine

C18H24N4O — CID 124521701

IUPAC(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCn1cc(CN2CC[C@]3(C[C@H](Nc4ccccc4)CO3)C2)cn1
InChIInChI=1S/C18H24N4O/c1-21-11-15(10-19-21)12-22-8-7-18(14-22)9-17(13-23-18)20-16-5-3-2-4-6-16/h2-6,10-11,17,20H,7-9,12-14H2,1H3/t17-,18-/m0/s1
InChIKeyOAOYSQIVQKIEIQ-ROUUACIJSA-N
MW312.42 g/mol
LogP2.27
Rot. Bonds4

About (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 124521701) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID124521701
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCn1cc(CN2CC[C@]3(C[C@H](Nc4ccccc4)CO3)C2)cn1
InChIInChI=1S/C18H24N4O/c1-21-11-15(10-19-21)12-22-8-7-18(14-22)9-17(13-23-18)20-16-5-3-2-4-6-16/h2-6,10-11,17,20H,7-9,12-14H2,1H3/t17-,18-/m0/s1
InChIKeyOAOYSQIVQKIEIQ-ROUUACIJSA-N
XLogP2.27
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076704
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,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane
CID 124520492
7-[(3-methylimidazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131652084
(3R,5R)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813637
7-[(1-methylimidazol-2-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076701
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane
CID 97485296
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371823
N-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]benzamide
CID 124822025
7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155835616
(3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 124821973

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 124521701) is (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine is Cn1cc(CN2CC[C@]3(C[C@H](Nc4ccccc4)CO3)C2)cn1.
What is the InChIKey of (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is OAOYSQIVQKIEIQ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H24N4O/c1-21-11-15(10-19-21)12-22-8-7-18(14-22)9-17(13-23-18)20-16-5-3-2-4-6-16/h2-6,10-11,17,20H,7-9,12-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 312.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 124521701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).