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

C24H29N7O2S — CID 59516625

IUPAC4-[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
SMILESCN(C)CCNc1ncc2c(=O)c(C(=O)NCCN3CCCC3)c3sc4ccccc4n3c2n1
InChIInChI=1S/C24H29N7O2S/c1-29(2)13-9-26-24-27-15-16-20(32)19(22(33)25-10-14-30-11-5-6-12-30)23-31(21(16)28-24)17-7-3-4-8-18(17)34-23/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,25,33)(H,26,27,28)
InChIKeyFDPACVOSAIUSNY-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.26
Rot. Bonds8

About 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

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 (PubChem CID 59516625) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID59516625
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name4-[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
SMILESCN(C)CCNc1ncc2c(=O)c(C(=O)NCCN3CCCC3)c3sc4ccccc4n3c2n1
InChIInChI=1S/C24H29N7O2S/c1-29(2)13-9-26-24-27-15-16-20(32)19(22(33)25-10-14-30-11-5-6-12-30)23-31(21(16)28-24)17-7-3-4-8-18(17)34-23/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,25,33)(H,26,27,28)
InChIKeyFDPACVOSAIUSNY-UHFFFAOYSA-N
XLogP2.26
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 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
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
2-(2-hydroxyethylamino)-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516479
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
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-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
N-(2-methoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 25257093
N-[2-(methylamino)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 146563614
2-(cyclopropylmethylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516648
3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide
CID 177064031
2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516580
3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 53379221

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCNc1ncc2c(=O)c(C(=O)NCCN3CCCC3)c3sc4ccccc4n3c2n1.
What is the InChIKey of 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?
The InChIKey is FDPACVOSAIUSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-29(2)13-9-26-24-27-15-16-20(32)19(22(33)25-10-14-30-11-5-6-12-30)23-31(21(16)28-24)17-7-3-4-8-18(17)34-23/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,25,33)(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 479.61 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59516625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).