4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

C18H23N5O3 — CID 131659682

IUPAC4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESCn1cc(N2CC3(COCCN(Cc4ccncc4)C3)OCC2=O)cn1
InChIInChI=1S/C18H23N5O3/c1-21-10-16(8-20-21)23-13-18(26-11-17(23)24)12-22(6-7-25-14-18)9-15-2-4-19-5-3-15/h2-5,8,10H,6-7,9,11-14H2,1H3
InChIKeyOBBBQPBKMPMEFP-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.45
Rot. Bonds3

About 4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (PubChem CID 131659682) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
PubChem CID131659682
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESCn1cc(N2CC3(COCCN(Cc4ccncc4)C3)OCC2=O)cn1
InChIInChI=1S/C18H23N5O3/c1-21-10-16(8-20-21)23-13-18(26-11-17(23)24)12-22(6-7-25-14-18)9-15-2-4-19-5-3-15/h2-5,8,10H,6-7,9,11-14H2,1H3
InChIKeyOBBBQPBKMPMEFP-UHFFFAOYSA-N
XLogP0.45
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131659019
4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155850213
(6R)-4-(5-methylthiophen-2-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374729
4-(1-methylpyrazol-4-yl)-8-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131685265
(6S)-8-[(4-fluorophenyl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374532
(6R)-8-[(4-fluorophenyl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374531
8-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 133139681
1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97373177
6-acetyl-9-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 131644928
(6S)-8-[(5-methylfuran-2-yl)methyl]-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374598
(6R)-4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374631
8-(2-hydroxyethyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131662857

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (CID 131659682) is 4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is Cn1cc(N2CC3(COCCN(Cc4ccncc4)C3)OCC2=O)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The InChIKey is OBBBQPBKMPMEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-21-10-16(8-20-21)23-13-18(26-11-17(23)24)12-22(6-7-25-14-18)9-15-2-4-19-5-3-15/h2-5,8,10H,6-7,9,11-14H2,1H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one has a molecular weight of 357.41 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 131659682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).