(5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C20H24N4O3 — CID 95723493

IUPAC(5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1C[C@@]2(CCCN(C(=O)c3cccc(Cn4cccn4)c3)CC2)OC1=O
InChIInChI=1S/C20H24N4O3/c1-22-15-20(27-19(22)26)7-3-10-23(12-8-20)18(25)17-6-2-5-16(13-17)14-24-11-4-9-21-24/h2,4-6,9,11,13H,3,7-8,10,12,14-15H2,1H3/t20-/m0/s1
InChIKeyMBRZNDCWNIQYGA-FQEVSTJZSA-N
MW368.44 g/mol
LogP2.38
Rot. Bonds3

About (5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 95723493) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID95723493
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1C[C@@]2(CCCN(C(=O)c3cccc(Cn4cccn4)c3)CC2)OC1=O
InChIInChI=1S/C20H24N4O3/c1-22-15-20(27-19(22)26)7-3-10-23(12-8-20)18(25)17-6-2-5-16(13-17)14-24-11-4-9-21-24/h2,4-6,9,11,13H,3,7-8,10,12,14-15H2,1H3/t20-/m0/s1
InChIKeyMBRZNDCWNIQYGA-FQEVSTJZSA-N
XLogP2.38
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 95723493) is (5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is CN1C[C@@]2(CCCN(C(=O)c3cccc(Cn4cccn4)c3)CC2)OC1=O.
What is the InChIKey of (5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is MBRZNDCWNIQYGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-22-15-20(27-19(22)26)7-3-10-23(12-8-20)18(25)17-6-2-5-16(13-17)14-24-11-4-9-21-24/h2,4-6,9,11,13H,3,7-8,10,12,14-15H2,1H3/t20-/m0/s1.
What are the key properties of (5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 368.44 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 95723493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).