(5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one

C20H28BrN3O2 — CID 58653270

IUPAC(5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
SMILESCc1cnc(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(Br)c1
InChIInChI=1S/C20H28BrN3O2/c1-14-11-17(21)18(22-12-14)23-9-2-7-20(13-23)8-10-24(19(20)26)15-3-5-16(25)6-4-15/h11-12,15-16,25H,2-10,13H2,1H3/t15?,16?,20-/m1/s1
InChIKeySZKQLSBNMHYJED-ALLBUHFWSA-N
MW422.37 g/mol
LogP3.27
Rot. Bonds2

About (5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one

(5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 58653270) has the molecular formula C20H28BrN3O2 and a molecular weight of 422.37 g/mol. Its IUPAC name is (5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
PubChem CID58653270
Molecular FormulaC20H28BrN3O2
Molecular Weight422.37 g/mol
Exact Mass421.14
IUPAC Name(5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
SMILESCc1cnc(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(Br)c1
InChIInChI=1S/C20H28BrN3O2/c1-14-11-17(21)18(22-12-14)23-9-2-7-20(13-23)8-10-24(19(20)26)15-3-5-16(25)6-4-15/h11-12,15-16,25H,2-10,13H2,1H3/t15?,16?,20-/m1/s1
InChIKeySZKQLSBNMHYJED-ALLBUHFWSA-N
XLogP3.27
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of (5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one (CID 58653270) is (5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one is Cc1cnc(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(Br)c1.
What is the InChIKey of (5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is SZKQLSBNMHYJED-ALLBUHFWSA-N. The full InChI is InChI=1S/C20H28BrN3O2/c1-14-11-17(21)18(22-12-14)23-9-2-7-20(13-23)8-10-24(19(20)26)15-3-5-16(25)6-4-15/h11-12,15-16,25H,2-10,13H2,1H3/t15?,16?,20-/m1/s1.
What are the key properties of (5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one?
(5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 422.37 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-(3-bromo-5-methyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 58653270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).