9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one

C20H32N4O2 — CID 98897092

IUPAC9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESCn1nccc1CN1CCC2(CCCN(CC3CCOCC3)C2=O)CC1
InChIInChI=1S/C20H32N4O2/c1-22-18(3-9-21-22)16-23-11-7-20(8-12-23)6-2-10-24(19(20)25)15-17-4-13-26-14-5-17/h3,9,17H,2,4-8,10-16H2,1H3
InChIKeyKYMSUBMXFIZDBY-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.05
Rot. Bonds4

About 9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one

9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 98897092) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID98897092
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESCn1nccc1CN1CCC2(CCCN(CC3CCOCC3)C2=O)CC1
InChIInChI=1S/C20H32N4O2/c1-22-18(3-9-21-22)16-23-11-7-20(8-12-23)6-2-10-24(19(20)25)15-17-4-13-26-14-5-17/h3,9,17H,2,4-8,10-16H2,1H3
InChIKeyKYMSUBMXFIZDBY-UHFFFAOYSA-N
XLogP2.05
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 98897114
9-[(2-methylpyrazol-3-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 98896743
(5S)-2-(cyclobutylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98895604
9-(2-methylcyclopropanecarbonyl)-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 131650241
1-[(3aR,8aS)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-2-(oxan-4-yl)ethanone
CID 155876930
(5R)-7-(cyclopropylmethyl)-2-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 26401866
(5S)-7-(cyclopropylmethyl)-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 26407443
(5R)-7-(cyclopropylmethyl)-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 26407445
7-(cyclobutylmethyl)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72844843
(5R)-2-(cyclopropylmethyl)-9-(oxane-4-carbonyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98897609
(5R)-7-(cyclobutylmethyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97147308
(5S)-7-(cyclopropylmethyl)-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25298850

Frequently Asked Questions

What is the IUPAC name of 9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one (CID 98897092) is 9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one is Cn1nccc1CN1CCC2(CCCN(CC3CCOCC3)C2=O)CC1.
What is the InChIKey of 9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is KYMSUBMXFIZDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-22-18(3-9-21-22)16-23-11-7-20(8-12-23)6-2-10-24(19(20)25)15-17-4-13-26-14-5-17/h3,9,17H,2,4-8,10-16H2,1H3.
What are the key properties of 9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 360.50 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 98897092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).