8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide

C24H32N4O3S — CID 146412918

IUPAC8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
SMILESCc1cccnc1CN1CC2(CC2)Oc2nc(OCCN3CCCCC3)c(C)cc2S1=O
InChIInChI=1S/C24H32N4O3S/c1-18-7-6-10-25-20(18)16-28-17-24(8-9-24)31-23-21(32(28)29)15-19(2)22(26-23)30-14-13-27-11-4-3-5-12-27/h6-7,10,15H,3-5,8-9,11-14,16-17H2,1-2H3
InChIKeySGDSTUGIKXXVNM-UHFFFAOYSA-N
MW456.61 g/mol
LogP3.41
Rot. Bonds6

About 8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide

8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide (PubChem CID 146412918) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide.

Molecular Properties

Compound Name8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
PubChem CID146412918
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
SMILESCc1cccnc1CN1CC2(CC2)Oc2nc(OCCN3CCCCC3)c(C)cc2S1=O
InChIInChI=1S/C24H32N4O3S/c1-18-7-6-10-25-20(18)16-28-17-24(8-9-24)31-23-21(32(28)29)15-19(2)22(26-23)30-14-13-27-11-4-3-5-12-27/h6-7,10,15H,3-5,8-9,11-14,16-17H2,1-2H3
InChIKeySGDSTUGIKXXVNM-UHFFFAOYSA-N
XLogP3.41
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
The IUPAC name of 8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide (CID 146412918) is 8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide.
What is the SMILES notation for 8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
The canonical SMILES for 8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide is Cc1cccnc1CN1CC2(CC2)Oc2nc(OCCN3CCCCC3)c(C)cc2S1=O.
What is the InChIKey of 8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
The InChIKey is SGDSTUGIKXXVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-18-7-6-10-25-20(18)16-28-17-24(8-9-24)31-23-21(32(28)29)15-19(2)22(26-23)30-14-13-27-11-4-3-5-12-27/h6-7,10,15H,3-5,8-9,11-14,16-17H2,1-2H3.
What are the key properties of 8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide has a molecular weight of 456.61 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide is sourced from PubChem (CID 146412918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).