9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one

C22H23N7O2S — CID 177043975

IUPAC9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one
SMILESNC1CCN(C(=O)c2c(=O)c3cnc(N4CCNCC4)nc3n3c2sc2ccccc23)C1
InChIInChI=1S/C22H23N7O2S/c23-13-5-8-28(12-13)20(31)17-18(30)14-11-25-22(27-9-6-24-7-10-27)26-19(14)29-15-3-1-2-4-16(15)32-21(17)29/h1-4,11,13,24H,5-10,12,23H2
InChIKeyOPYSXPLVLGKEOD-UHFFFAOYSA-N
MW449.54 g/mol
LogP1.04
Rot. Bonds2

About 9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one

9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one (PubChem CID 177043975) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one.

Molecular Properties

Compound Name9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one
PubChem CID177043975
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one
SMILESNC1CCN(C(=O)c2c(=O)c3cnc(N4CCNCC4)nc3n3c2sc2ccccc23)C1
InChIInChI=1S/C22H23N7O2S/c23-13-5-8-28(12-13)20(31)17-18(30)14-11-25-22(27-9-6-24-7-10-27)26-19(14)29-15-3-1-2-4-16(15)32-21(17)29/h1-4,11,13,24H,5-10,12,23H2
InChIKeyOPYSXPLVLGKEOD-UHFFFAOYSA-N
XLogP1.04
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-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 177147285
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-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 177043997
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-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 177147325
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
N-(3-aminopropyl)-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]acetamide
CID 177064070
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone;hydrochloride
CID 163334626
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
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
CID 177147321
(3-aminothieno[3,2-b]pyridin-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112629406
3-fluoro-2-morpholin-4-yl-5-oxo-N-(pyrrolidin-2-ylmethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 25260294
N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride
CID 45263758

Frequently Asked Questions

What is the IUPAC name of 9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one?
The IUPAC name of 9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one (CID 177043975) is 9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one.
What is the SMILES notation for 9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one?
The canonical SMILES for 9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one is NC1CCN(C(=O)c2c(=O)c3cnc(N4CCNCC4)nc3n3c2sc2ccccc23)C1.
What is the InChIKey of 9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one?
The InChIKey is OPYSXPLVLGKEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c23-13-5-8-28(12-13)20(31)17-18(30)14-11-25-22(27-9-6-24-7-10-27)26-19(14)29-15-3-1-2-4-16(15)32-21(17)29/h1-4,11,13,24H,5-10,12,23H2.
What are the key properties of 9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one?
9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one has a molecular weight of 449.54 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one is sourced from PubChem (CID 177043975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).