[2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone

C28H29N3O5S — CID 3852544

IUPAC[2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone
SMILESCOc1cccc(S(=O)(=O)N2CCC3(CCN(C(=O)c4ncccc4C(=O)c4ccccc4)C3)CC2)c1
InChIInChI=1S/C28H29N3O5S/c1-36-22-9-5-10-23(19-22)37(34,35)31-17-13-28(14-18-31)12-16-30(20-28)27(33)25-24(11-6-15-29-25)26(32)21-7-3-2-4-8-21/h2-11,15,19H,12-14,16-18,20H2,1H3
InChIKeyXOQRMXUFWLWXTO-UHFFFAOYSA-N
MW519.62 g/mol
LogP3.64
Rot. Bonds6

About [2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone

[2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone (PubChem CID 3852544) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is [2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone
PubChem CID3852544
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC Name[2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone
SMILESCOc1cccc(S(=O)(=O)N2CCC3(CCN(C(=O)c4ncccc4C(=O)c4ccccc4)C3)CC2)c1
InChIInChI=1S/C28H29N3O5S/c1-36-22-9-5-10-23(19-22)37(34,35)31-17-13-28(14-18-31)12-16-30(20-28)27(33)25-24(11-6-15-29-25)26(32)21-7-3-2-4-8-21/h2-11,15,19H,12-14,16-18,20H2,1H3
InChIKeyXOQRMXUFWLWXTO-UHFFFAOYSA-N
XLogP3.64
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone?
The IUPAC name of [2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone (CID 3852544) is [2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone.
What is the SMILES notation for [2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone?
The canonical SMILES for [2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone is COc1cccc(S(=O)(=O)N2CCC3(CCN(C(=O)c4ncccc4C(=O)c4ccccc4)C3)CC2)c1.
What is the InChIKey of [2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone?
The InChIKey is XOQRMXUFWLWXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-36-22-9-5-10-23(19-22)37(34,35)31-17-13-28(14-18-31)12-16-30(20-28)27(33)25-24(11-6-15-29-25)26(32)21-7-3-2-4-8-21/h2-11,15,19H,12-14,16-18,20H2,1H3.
What are the key properties of [2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone?
[2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone has a molecular weight of 519.62 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-pyridinyl]-phenylmethanone is sourced from PubChem (CID 3852544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).