7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

C18H30N4O2 — CID 131655578

IUPAC7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESCn1cc(CN2CCOCC3(CCC(CN4CCCC4)O3)C2)cn1
InChIInChI=1S/C18H30N4O2/c1-20-11-16(10-19-20)12-22-8-9-23-15-18(14-22)5-4-17(24-18)13-21-6-2-3-7-21/h10-11,17H,2-9,12-15H2,1H3
InChIKeyKAQJFKUQAGKZGE-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.27
Rot. Bonds4

About 7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 131655578) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID131655578
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESCn1cc(CN2CCOCC3(CCC(CN4CCCC4)O3)C2)cn1
InChIInChI=1S/C18H30N4O2/c1-20-11-16(10-19-20)12-22-8-9-23-15-18(14-22)5-4-17(24-18)13-21-6-2-3-7-21/h10-11,17H,2-9,12-15H2,1H3
InChIKeyKAQJFKUQAGKZGE-UHFFFAOYSA-N
XLogP1.27
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131648191
(2R,5S)-2-(morpholin-4-ylmethyl)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375510
(2R,5R)-7-[(5-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375481
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131654935
(2S,5S)-7-[(4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124784205
7-[(4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829298
2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645999
(6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373050
(2R,5R)-7-[(6-methoxy-2-pyridinyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124798453
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171705449
10-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131660491
(2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97452047

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (CID 131655578) is 7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for 7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for 7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is Cn1cc(CN2CCOCC3(CCC(CN4CCCC4)O3)C2)cn1.
What is the InChIKey of 7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is KAQJFKUQAGKZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-20-11-16(10-19-20)12-22-8-9-23-15-18(14-22)5-4-17(24-18)13-21-6-2-3-7-21/h10-11,17H,2-9,12-15H2,1H3.
What are the key properties of 7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane has a molecular weight of 334.46 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 131655578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).