3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane

C18H31N5O — CID 134074005

IUPAC3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
SMILESCN1CCN(C2COC3(CCN(Cc4ccn(C)n4)CC3)C2)CC1
InChIInChI=1S/C18H31N5O/c1-20-9-11-23(12-10-20)17-13-18(24-15-17)4-7-22(8-5-18)14-16-3-6-21(2)19-16/h3,6,17H,4-5,7-15H2,1-2H3
InChIKeyDCBDDTSFPKQUMQ-UHFFFAOYSA-N
MW333.48 g/mol
LogP0.79
Rot. Bonds3

About 3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane

3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 134074005) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID134074005
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
SMILESCN1CCN(C2COC3(CCN(Cc4ccn(C)n4)CC3)C2)CC1
InChIInChI=1S/C18H31N5O/c1-20-9-11-23(12-10-20)17-13-18(24-15-17)4-7-22(8-5-18)14-16-3-6-21(2)19-16/h3,6,17H,4-5,7-15H2,1-2H3
InChIKeyDCBDDTSFPKQUMQ-UHFFFAOYSA-N
XLogP0.79
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-(4-methylpiperazin-1-yl)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97372136
(3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97372125
3-(4-methylpiperazin-1-yl)-8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decane
CID 134078972
(3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97450591
4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile
CID 118744571
3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane
CID 131641802
(3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97487653
4-bromo-1-[(1-methylpyrazol-3-yl)methyl]piperidine
CID 82871323
(3R)-8-(furan-2-ylmethyl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97371301
N-methyl-1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-amine
CID 82866663
[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone
CID 131650153
9-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane
CID 134071292

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane (CID 134074005) is 3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane is CN1CCN(C2COC3(CCN(Cc4ccn(C)n4)CC3)C2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is DCBDDTSFPKQUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-20-9-11-23(12-10-20)17-13-18(24-15-17)4-7-22(8-5-18)14-16-3-6-21(2)19-16/h3,6,17H,4-5,7-15H2,1-2H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 333.48 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 134074005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).