(7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane

C20H25N3O — CID 124960781

IUPAC(7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
SMILESc1ccc(CCCN2CC3(CO[C@@H](Cc4cncnc4)C3)C2)cc1
InChIInChI=1S/C20H25N3O/c1-2-5-17(6-3-1)7-4-8-23-13-20(14-23)10-19(24-15-20)9-18-11-21-16-22-12-18/h1-3,5-6,11-12,16,19H,4,7-10,13-15H2/t19-/m0/s1
InChIKeyGWYCMRNDLZDPDK-IBGZPJMESA-N
MW323.44 g/mol
LogP2.74
Rot. Bonds6

About (7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane

(7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane (PubChem CID 124960781) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
PubChem CID124960781
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
SMILESc1ccc(CCCN2CC3(CO[C@@H](Cc4cncnc4)C3)C2)cc1
InChIInChI=1S/C20H25N3O/c1-2-5-17(6-3-1)7-4-8-23-13-20(14-23)10-19(24-15-20)9-18-11-21-16-22-12-18/h1-3,5-6,11-12,16,19H,4,7-10,13-15H2/t19-/m0/s1
InChIKeyGWYCMRNDLZDPDK-IBGZPJMESA-N
XLogP2.74
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 110138596
phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 125009346
(7S)-2-(2-methoxyethyl)-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 124987304
(7R)-2-pyrimidin-2-yl-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 125014198
(2-methylpyrazol-3-yl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 110138594
7-benzyl-2-(1H-imidazol-2-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 110138213
2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 110138636
(7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 125009172
(7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 124981849
(4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 127252504
8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 110138396
9-(3-phenylpropyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 45227788

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?
The IUPAC name of (7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane (CID 124960781) is (7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for (7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for (7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane is c1ccc(CCCN2CC3(CO[C@@H](Cc4cncnc4)C3)C2)cc1.
What is the InChIKey of (7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?
The InChIKey is GWYCMRNDLZDPDK-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25N3O/c1-2-5-17(6-3-1)7-4-8-23-13-20(14-23)10-19(24-15-20)9-18-11-21-16-22-12-18/h1-3,5-6,11-12,16,19H,4,7-10,13-15H2/t19-/m0/s1.
What are the key properties of (7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?
(7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane has a molecular weight of 323.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 124960781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).