12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C18H25N5O2S — CID 126785636

IUPAC12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCCC1(COC)CCCN1Cc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C18H25N5O2S/c1-4-7-18(12-25-3)8-5-9-22(18)11-14-19-20-17-21(2)16(24)15-13(23(14)17)6-10-26-15/h6,10H,4-5,7-9,11-12H2,1-3H3
InChIKeyYKTGVZGRSYSITE-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.42
Rot. Bonds6

About 12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 126785636) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID126785636
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCCC1(COC)CCCN1Cc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C18H25N5O2S/c1-4-7-18(12-25-3)8-5-9-22(18)11-14-19-20-17-21(2)16(24)15-13(23(14)17)6-10-26-15/h6,10H,4-5,7-9,11-12H2,1-3H3
InChIKeyYKTGVZGRSYSITE-UHFFFAOYSA-N
XLogP2.42
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 126785636) is 12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CCCC1(COC)CCCN1Cc1nnc2n(C)c(=O)c3sccc3n12.
What is the InChIKey of 12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is YKTGVZGRSYSITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-4-7-18(12-25-3)8-5-9-22(18)11-14-19-20-17-21(2)16(24)15-13(23(14)17)6-10-26-15/h6,10H,4-5,7-9,11-12H2,1-3H3.
What are the key properties of 12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 375.50 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 126785636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).