(1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone

C21H29N5O — CID 155876999

IUPAC(1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone
SMILESCc1nn(C)cc1C(=O)N1CCCC2(CCCN(Cc3cccnc3)C2)C1
InChIInChI=1S/C21H29N5O/c1-17-19(14-24(2)23-17)20(27)26-11-5-8-21(16-26)7-4-10-25(15-21)13-18-6-3-9-22-12-18/h3,6,9,12,14H,4-5,7-8,10-11,13,15-16H2,1-2H3
InChIKeyNBWANTVDOMEZFF-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.64
Rot. Bonds3

About (1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone

(1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone (PubChem CID 155876999) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is (1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone
PubChem CID155876999
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name(1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone
SMILESCc1nn(C)cc1C(=O)N1CCCC2(CCCN(Cc3cccnc3)C2)C1
InChIInChI=1S/C21H29N5O/c1-17-19(14-24(2)23-17)20(27)26-11-5-8-21(16-26)7-4-10-25(15-21)13-18-6-3-9-22-12-18/h3,6,9,12,14H,4-5,7-8,10-11,13,15-16H2,1-2H3
InChIKeyNBWANTVDOMEZFF-UHFFFAOYSA-N
XLogP2.64
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

pyridin-3-yl-[(5S)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 97450112
(3,5-dimethoxyphenyl)-[(5R)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 95208822
[7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone
CID 97392828
[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-3-ylmethanone
CID 131661981
[(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone
CID 95869845
[9-(2-phenylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone
CID 45195230
1-[1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butan-1-one
CID 134787226
9-(3-phenylpropyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 45227788
(1,3-dimethylpyrazol-4-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 133073358
pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid)
CID 171672638
2-pyridin-3-yl-1-[(5R)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 97370510
[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 45191159

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone?
The IUPAC name of (1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone (CID 155876999) is (1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone.
What is the SMILES notation for (1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone?
The canonical SMILES for (1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone is Cc1nn(C)cc1C(=O)N1CCCC2(CCCN(Cc3cccnc3)C2)C1.
What is the InChIKey of (1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone?
The InChIKey is NBWANTVDOMEZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-17-19(14-24(2)23-17)20(27)26-11-5-8-21(16-26)7-4-10-25(15-21)13-18-6-3-9-22-12-18/h3,6,9,12,14H,4-5,7-8,10-11,13,15-16H2,1-2H3.
What are the key properties of (1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone?
(1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone has a molecular weight of 367.50 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone is sourced from PubChem (CID 155876999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).