7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

About 7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 153475197) has the molecular formula C23H27ClN6O2S and a molecular weight of 487.03 g/mol. Its IUPAC name is 7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name	7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
PubChem CID	153475197
Molecular Formula	C23H27ClN6O2S
Molecular Weight	487.03 g/mol
Exact Mass	486.16
IUPAC Name	7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
SMILES	CN1CCC(Oc2ccc(N3C(=S)N(c4cnc(CN)c(Cl)c4)C(=O)C34CCC4)cn2)CC1
InChI	InChI=1S/C23H27ClN6O2S/c1-28-9-5-17(6-10-28)32-20-4-3-15(13-27-20)30-22(33)29(21(31)23(30)7-2-8-23)16-11-18(24)19(12-25)26-14-16/h3-4,11,13-14,17H,2,5-10,12,25H2,1H3
InChIKey	SXVJNQJKANYDIL-UHFFFAOYSA-N
XLogP	3.12
TPSA	87.82 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.03
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The IUPAC name of 7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (CID 153475197) is 7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

What is the SMILES notation for 7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The canonical SMILES for 7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is CN1CCC(Oc2ccc(N3C(=S)N(c4cnc(CN)c(Cl)c4)C(=O)C34CCC4)cn2)CC1.

What is the InChIKey of 7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The InChIKey is SXVJNQJKANYDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2S/c1-28-9-5-17(6-10-28)32-20-4-3-15(13-27-20)30-22(33)29(21(31)23(30)7-2-8-23)16-11-18(24)19(12-25)26-14-16/h3-4,11,13-14,17H,2,5-10,12,25H2,1H3.

What are the key properties of 7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 487.03 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 153475197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).