4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol

C27H30N4O3S — CID 136510331

IUPAC4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol
SMILESCc1cccc(N2[C@]3(C=CS2(=O)=O)CCN(Cc2ccc(O)c(-c4ncccc4C)c2)[C@@H](C)C3)n1
InChIInChI=1S/C27H30N4O3S/c1-19-6-5-13-28-26(19)23-16-22(9-10-24(23)32)18-30-14-11-27(17-21(30)3)12-15-35(33,34)31(27)25-8-4-7-20(2)29-25/h4-10,12-13,15-16,21,32H,11,14,17-18H2,1-3H3/t21-,27-/m0/s1
InChIKeyRWOIWGWAPIIJJW-IDISGSTGSA-N
MW490.63 g/mol
LogP4.55
Rot. Bonds4

About 4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol

4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol (PubChem CID 136510331) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol.

Molecular Properties

Compound Name4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol
PubChem CID136510331
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol
SMILESCc1cccc(N2[C@]3(C=CS2(=O)=O)CCN(Cc2ccc(O)c(-c4ncccc4C)c2)[C@@H](C)C3)n1
InChIInChI=1S/C27H30N4O3S/c1-19-6-5-13-28-26(19)23-16-22(9-10-24(23)32)18-30-14-11-27(17-21(30)3)12-15-35(33,34)31(27)25-8-4-7-20(2)29-25/h4-10,12-13,15-16,21,32H,11,14,17-18H2,1-3H3/t21-,27-/m0/s1
InChIKeyRWOIWGWAPIIJJW-IDISGSTGSA-N
XLogP4.55
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol?
The IUPAC name of 4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol (CID 136510331) is 4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol.
What is the SMILES notation for 4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol?
The canonical SMILES for 4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol is Cc1cccc(N2[C@]3(C=CS2(=O)=O)CCN(Cc2ccc(O)c(-c4ncccc4C)c2)[C@@H](C)C3)n1.
What is the InChIKey of 4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol?
The InChIKey is RWOIWGWAPIIJJW-IDISGSTGSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-19-6-5-13-28-26(19)23-16-22(9-10-24(23)32)18-30-14-11-27(17-21(30)3)12-15-35(33,34)31(27)25-8-4-7-20(2)29-25/h4-10,12-13,15-16,21,32H,11,14,17-18H2,1-3H3/t21-,27-/m0/s1.
What are the key properties of 4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol?
4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol has a molecular weight of 490.63 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-(3-methyl-2-pyridinyl)phenol is sourced from PubChem (CID 136510331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).