4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid

C20H19N5O3S — CID 177147276

IUPAC4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
SMILESCN1CCC(N(C)c2ncc3c(=O)c(C(=O)O)c4sc5ccccc5n4c3n2)C1
InChIInChI=1S/C20H19N5O3S/c1-23-8-7-11(10-23)24(2)20-21-9-12-16(26)15(19(27)28)18-25(17(12)22-20)13-5-3-4-6-14(13)29-18/h3-6,9,11H,7-8,10H2,1-2H3,(H,27,28)
InChIKeyIZWWQKBNVSOORX-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.30
Rot. Bonds3

About 4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid

4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid (PubChem CID 177147276) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
PubChem CID177147276
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
SMILESCN1CCC(N(C)c2ncc3c(=O)c(C(=O)O)c4sc5ccccc5n4c3n2)C1
InChIInChI=1S/C20H19N5O3S/c1-23-8-7-11(10-23)24(2)20-21-9-12-16(26)15(19(27)28)18-25(17(12)22-20)13-5-3-4-6-14(13)29-18/h3-6,9,11H,7-8,10H2,1-2H3,(H,27,28)
InChIKeyIZWWQKBNVSOORX-UHFFFAOYSA-N
XLogP2.30
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The IUPAC name of 4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid (CID 177147276) is 4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid.
What is the SMILES notation for 4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The canonical SMILES for 4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid is CN1CCC(N(C)c2ncc3c(=O)c(C(=O)O)c4sc5ccccc5n4c3n2)C1.
What is the InChIKey of 4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The InChIKey is IZWWQKBNVSOORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-23-8-7-11(10-23)24(2)20-21-9-12-16(26)15(19(27)28)18-25(17(12)22-20)13-5-3-4-6-14(13)29-18/h3-6,9,11H,7-8,10H2,1-2H3,(H,27,28).
What are the key properties of 4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid has a molecular weight of 409.47 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid is sourced from PubChem (CID 177147276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).