4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C16H28N4O2 — CID 56915251

IUPAC4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCC(C)(C)c1cc(CN2CCOC3(CNCCOC3)C2)[nH]n1
InChIInChI=1S/C16H28N4O2/c1-15(2,3)14-8-13(18-19-14)9-20-5-7-22-16(11-20)10-17-4-6-21-12-16/h8,17H,4-7,9-12H2,1-3H3,(H,18,19)
InChIKeyOSEAOTDPKBIHQE-UHFFFAOYSA-N
MW308.43 g/mol
LogP0.90
Rot. Bonds2

About 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 56915251) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID56915251
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCC(C)(C)c1cc(CN2CCOC3(CNCCOC3)C2)[nH]n1
InChIInChI=1S/C16H28N4O2/c1-15(2,3)14-8-13(18-19-14)9-20-5-7-22-16(11-20)10-17-4-6-21-12-16/h8,17H,4-7,9-12H2,1-3H3,(H,18,19)
InChIKeyOSEAOTDPKBIHQE-UHFFFAOYSA-N
XLogP0.90
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

({4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]morpholin-2-yl}methyl)amine
CID 56721872
4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,4-oxazepan-6-ol
CID 70727587
(3S*,4S*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methylpiperidine-3,4-diol
CID 72934641
1-[(5-Tert-butyl-1H-pyrazol-3-YL)methyl]-4-(2-methoxyethoxy)piperidine
CID 77084666
1-[(5-Tert-butyl-1H-pyrazol-3-YL)methyl]-4-(2-methoxyethyl)piperazine
CID 77097114
1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 95714757
(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
CID 96376848
4-[(3-ethyl-1H-pyrazol-5-yl)methyl]morpholine
CID 174853998
(2R*,6S*)-4-[(3-isopropyl-1H-pyrazol-5-yl)methyl]-2,6-dimethylmorpholine
CID 29180566
1-(1,4-dioxan-2-yl)-N-methyl-N-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]methanamine
CID 45183644
4-[[1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-2-yl]methyl]morpholine
CID 45224759
9-[(5-Tert-butyl-1H-pyrazol-3-YL)methyl]-3,9-diazaspiro[5.6]dodecane
CID 56711506

Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 56915251) is 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is CC(C)(C)c1cc(CN2CCOC3(CNCCOC3)C2)[nH]n1.
What is the InChIKey of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is OSEAOTDPKBIHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-15(2,3)14-8-13(18-19-14)9-20-5-7-22-16(11-20)10-17-4-6-21-12-16/h8,17H,4-7,9-12H2,1-3H3,(H,18,19).
What are the key properties of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 308.43 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 56915251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).