(3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane

C18H29N3O2 — CID 97371170

IUPAC(3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
SMILESCn1cc([C@H]2COC3(CCN(CC4CCOCC4)CC3)C2)cn1
InChIInChI=1S/C18H29N3O2/c1-20-13-17(11-19-20)16-10-18(23-14-16)4-6-21(7-5-18)12-15-2-8-22-9-3-15/h11,13,15-16H,2-10,12,14H2,1H3/t16-/m1/s1
InChIKeyFBLYCKWTYSDOCM-MRXNPFEDSA-N
MW319.45 g/mol
LogP2.19
Rot. Bonds3

About (3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane

(3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97371170) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
PubChem CID97371170
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
SMILESCn1cc([C@H]2COC3(CCN(CC4CCOCC4)CC3)C2)cn1
InChIInChI=1S/C18H29N3O2/c1-20-13-17(11-19-20)16-10-18(23-14-16)4-6-21(7-5-18)12-15-2-8-22-9-3-15/h11,13,15-16H,2-10,12,14H2,1H3/t16-/m1/s1
InChIKeyFBLYCKWTYSDOCM-MRXNPFEDSA-N
XLogP2.19
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane (CID 97371170) is (3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane is Cn1cc([C@H]2COC3(CCN(CC4CCOCC4)CC3)C2)cn1.
What is the InChIKey of (3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is FBLYCKWTYSDOCM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-20-13-17(11-19-20)16-10-18(23-14-16)4-6-21(7-5-18)12-15-2-8-22-9-3-15/h11,13,15-16H,2-10,12,14H2,1H3/t16-/m1/s1.
What are the key properties of (3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
(3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 319.45 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97371170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).