8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

C18H27ClN4O3 — CID 72934797

IUPAC8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1CC2(CCCN(C(=O)Cn3cc(Cl)c(C)n3)C2)CCC1=O
InChIInChI=1S/C18H27ClN4O3/c1-14-15(19)10-23(20-14)11-17(25)21-7-3-5-18(12-21)6-4-16(24)22(13-18)8-9-26-2/h10H,3-9,11-13H2,1-2H3
InChIKeyKFFNBNZQIXDRLD-UHFFFAOYSA-N
MW382.89 g/mol
LogP1.72
Rot. Bonds5

About 8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72934797) has the molecular formula C18H27ClN4O3 and a molecular weight of 382.89 g/mol. Its IUPAC name is 8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72934797
Molecular FormulaC18H27ClN4O3
Molecular Weight382.89 g/mol
Exact Mass382.18
IUPAC Name8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1CC2(CCCN(C(=O)Cn3cc(Cl)c(C)n3)C2)CCC1=O
InChIInChI=1S/C18H27ClN4O3/c1-14-15(19)10-23(20-14)11-17(25)21-7-3-5-18(12-21)6-4-16(24)22(13-18)8-9-26-2/h10H,3-9,11-13H2,1-2H3
InChIKeyKFFNBNZQIXDRLD-UHFFFAOYSA-N
XLogP1.72
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[2-(benzotriazol-2-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72863454
(6S)-2-(2-methoxyethyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97150198
8-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72906610
(6R)-8-(2-cyclopentylacetyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97153831
2-(2-methoxyethyl)-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72884877
8-(3-chloro-4-fluorobenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72913831
[2-[(6S)-2-(2-methoxyethyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-oxoethyl]urea
CID 97117307
(6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97130386
8-[2-(4-fluorophenyl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70729809
(6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97124569
2-(2-methoxyethyl)-8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72889188
(6S)-8-(4-chloro-2-hydroxybenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97113251

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 72934797) is 8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one is COCCN1CC2(CCCN(C(=O)Cn3cc(Cl)c(C)n3)C2)CCC1=O.
What is the InChIKey of 8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is KFFNBNZQIXDRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O3/c1-14-15(19)10-23(20-14)11-17(25)21-7-3-5-18(12-21)6-4-16(24)22(13-18)8-9-26-2/h10H,3-9,11-13H2,1-2H3.
What are the key properties of 8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 382.89 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72934797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).