(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate

C26H35N5O3S — CID 177077748

IUPAC(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate
SMILES[H]N=S(C)(=O)c1ccc(N2C[C@@H](C)N(C(=O)OC3CC4(C3)CN(Cc3ccccc3)C4)[C@@H](C)C2)nc1
InChIInChI=1S/C26H35N5O3S/c1-19-14-30(24-10-9-23(13-28-24)35(3,27)33)15-20(2)31(19)25(32)34-22-11-26(12-22)17-29(18-26)16-21-7-5-4-6-8-21/h4-10,13,19-20,22,27H,11-12,14-18H2,1-3H3/t19-,20+,35?
InChIKeySJDIAVDMFCIETE-DHFXEJDTSA-N
MW497.67 g/mol
LogP3.82
Rot. Bonds5

About (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate

(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 177077748) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID177077748
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate
SMILES[H]N=S(C)(=O)c1ccc(N2C[C@@H](C)N(C(=O)OC3CC4(C3)CN(Cc3ccccc3)C4)[C@@H](C)C2)nc1
InChIInChI=1S/C26H35N5O3S/c1-19-14-30(24-10-9-23(13-28-24)35(3,27)33)15-20(2)31(19)25(32)34-22-11-26(12-22)17-29(18-26)16-21-7-5-4-6-8-21/h4-10,13,19-20,22,27H,11-12,14-18H2,1-3H3/t19-,20+,35?
InChIKeySJDIAVDMFCIETE-DHFXEJDTSA-N
XLogP3.82
TPSA89.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate (CID 177077748) is (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate is [H]N=S(C)(=O)c1ccc(N2C[C@@H](C)N(C(=O)OC3CC4(C3)CN(Cc3ccccc3)C4)[C@@H](C)C2)nc1.
What is the InChIKey of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is SJDIAVDMFCIETE-DHFXEJDTSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-19-14-30(24-10-9-23(13-28-24)35(3,27)33)15-20(2)31(19)25(32)34-22-11-26(12-22)17-29(18-26)16-21-7-5-4-6-8-21/h4-10,13,19-20,22,27H,11-12,14-18H2,1-3H3/t19-,20+,35?.
What are the key properties of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate?
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 497.67 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 177077748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).