(6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H30N4O2S — CID 97131397

IUPAC(6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cnc(CN2C[C@@]3(CCCN(C(=O)CSC(C)C)C3)CCC2=O)cn1
InChIInChI=1S/C20H30N4O2S/c1-15(2)27-12-19(26)23-8-4-6-20(13-23)7-5-18(25)24(14-20)11-17-10-21-16(3)9-22-17/h9-10,15H,4-8,11-14H2,1-3H3/t20-/m0/s1
InChIKeyULHAVYZHXJPLHQ-FQEVSTJZSA-N
MW390.55 g/mol
LogP2.66
Rot. Bonds5

About (6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

(6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97131397) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is (6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97131397
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name(6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cnc(CN2C[C@@]3(CCCN(C(=O)CSC(C)C)C3)CCC2=O)cn1
InChIInChI=1S/C20H30N4O2S/c1-15(2)27-12-19(26)23-8-4-6-20(13-23)7-5-18(25)24(14-20)11-17-10-21-16(3)9-22-17/h9-10,15H,4-8,11-14H2,1-3H3/t20-/m0/s1
InChIKeyULHAVYZHXJPLHQ-FQEVSTJZSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methylpyrazin-2-yl)methyl]-8-(2-methylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72901535
N-ethyl-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxamide
CID 70776193
(6S)-8-(2-amino-2-methylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96579626
2-[(5-methylpyrazin-2-yl)methyl]-8-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72886785
2-[(5-methylpyrazin-2-yl)methyl]-8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72840383
8-(1,3-dihydroxypropan-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70778789
(6S)-8-(2-methylfuran-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97151690
(6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-methyl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97276892
(6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97141105
(6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97156961
(6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97141575
9-(2-hydroxy-4-methylpentanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72898064

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 97131397) is (6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one is Cc1cnc(CN2C[C@@]3(CCCN(C(=O)CSC(C)C)C3)CCC2=O)cn1.
What is the InChIKey of (6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is ULHAVYZHXJPLHQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-15(2)27-12-19(26)23-8-4-6-20(13-23)7-5-18(25)24(14-20)11-17-10-21-16(3)9-22-17/h9-10,15H,4-8,11-14H2,1-3H3/t20-/m0/s1.
What are the key properties of (6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 390.55 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propan-2-ylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97131397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).