14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide

C22H23ClN6O2S — CID 59516480

IUPAC14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
SMILESCN(C)c1ncc2c(=O)c(C(=O)NCCN3CCCC3)c3sc4cc(Cl)ccc4n3c2n1
InChIInChI=1S/C22H23ClN6O2S/c1-27(2)22-25-12-14-18(30)17(20(31)24-7-10-28-8-3-4-9-28)21-29(19(14)26-22)15-6-5-13(23)11-16(15)32-21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,24,31)
InChIKeyCQXQVFBYSPBENV-UHFFFAOYSA-N
MW470.99 g/mol
LogP3.00
Rot. Bonds5

About 14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide

14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide (PubChem CID 59516480) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is 14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide.

Molecular Properties

Compound Name14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
PubChem CID59516480
Molecular FormulaC22H23ClN6O2S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC Name14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
SMILESCN(C)c1ncc2c(=O)c(C(=O)NCCN3CCCC3)c3sc4cc(Cl)ccc4n3c2n1
InChIInChI=1S/C22H23ClN6O2S/c1-27(2)22-25-12-14-18(30)17(20(31)24-7-10-28-8-3-4-9-28)21-29(19(14)26-22)15-6-5-13(23)11-16(15)32-21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,24,31)
InChIKeyCQXQVFBYSPBENV-UHFFFAOYSA-N
XLogP3.00
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide with MolForge

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Related Compounds

4-[ethyl(methyl)amino]-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
CID 143205191
4-(4-acetylpiperazin-1-yl)-15-chloro-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
CID 59516516
4-[2-(dimethylamino)ethylamino]-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
CID 59516625
ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 143205190
3-morpholin-4-yl-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516472
4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
CID 163992565
15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
CID 143205172
2-(2-hydroxyethylamino)-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516479
10-chloro-2-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516607
10-chloro-2-(cyclopropylmethylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516474
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
3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide
CID 11685363

Frequently Asked Questions

What is the IUPAC name of 14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide?
The IUPAC name of 14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide (CID 59516480) is 14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide.
What is the SMILES notation for 14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide?
The canonical SMILES for 14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide is CN(C)c1ncc2c(=O)c(C(=O)NCCN3CCCC3)c3sc4cc(Cl)ccc4n3c2n1.
What is the InChIKey of 14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide?
The InChIKey is CQXQVFBYSPBENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c1-27(2)22-25-12-14-18(30)17(20(31)24-7-10-28-8-3-4-9-28)21-29(19(14)26-22)15-6-5-13(23)11-16(15)32-21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,24,31).
What are the key properties of 14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide?
14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide has a molecular weight of 470.99 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide is sourced from PubChem (CID 59516480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).