(4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

C23H32N4S — CID 97454779

IUPAC(4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
SMILESCCN1C[C@@H](c2ccccc2)CC2(CCN(Cc3cnc(SC)nc3)CC2)C1
InChIInChI=1S/C23H32N4S/c1-3-26-17-21(20-7-5-4-6-8-20)13-23(18-26)9-11-27(12-10-23)16-19-14-24-22(28-2)25-15-19/h4-8,14-15,21H,3,9-13,16-18H2,1-2H3/t21-/m0/s1
InChIKeyITDUKSYVALDEBA-NRFANRHFSA-N
MW396.60 g/mol
LogP4.29
Rot. Bonds5

About (4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

(4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane (PubChem CID 97454779) has the molecular formula C23H32N4S and a molecular weight of 396.60 g/mol. Its IUPAC name is (4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
PubChem CID97454779
Molecular FormulaC23H32N4S
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name(4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
SMILESCCN1C[C@@H](c2ccccc2)CC2(CCN(Cc3cnc(SC)nc3)CC2)C1
InChIInChI=1S/C23H32N4S/c1-3-26-17-21(20-7-5-4-6-8-20)13-23(18-26)9-11-27(12-10-23)16-19-14-24-22(28-2)25-15-19/h4-8,14-15,21H,3,9-13,16-18H2,1-2H3/t21-/m0/s1
InChIKeyITDUKSYVALDEBA-NRFANRHFSA-N
XLogP4.29
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane with MolForge

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Related Compounds

(3R)-1-methyl-8-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decane
CID 97282637
(4R)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane
CID 97151517
(4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane
CID 97151516
5-[(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-methyl-1,2-oxazole
CID 72921041
(4S)-9-[(5-ethyl-2-pyridinyl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 97150369
(4R)-2-ethyl-9-methylsulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 97130354
(4S)-2-ethyl-N,N-dimethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97149228
2-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-1,3-thiazole
CID 97137344
4-methyl-5-[[(4R)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole
CID 97113099
5-[(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]-N-methylfuran-2-carboxamide
CID 72938782
(4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane
CID 97444913
[(4R)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-morpholin-4-ylmethanone
CID 97110511

Frequently Asked Questions

What is the IUPAC name of (4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane?
The IUPAC name of (4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane (CID 97454779) is (4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for (4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for (4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane is CCN1C[C@@H](c2ccccc2)CC2(CCN(Cc3cnc(SC)nc3)CC2)C1.
What is the InChIKey of (4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane?
The InChIKey is ITDUKSYVALDEBA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H32N4S/c1-3-26-17-21(20-7-5-4-6-8-20)13-23(18-26)9-11-27(12-10-23)16-19-14-24-22(28-2)25-15-19/h4-8,14-15,21H,3,9-13,16-18H2,1-2H3/t21-/m0/s1.
What are the key properties of (4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane?
(4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane has a molecular weight of 396.60 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97454779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).