4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide

C24H28N8O2 — CID 177044029

IUPAC4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
SMILESCN1CCN(c2ncc3c(=O)c(C(=O)NC4CCNCC4)c4[nH]c5ccccc5n4c3n2)CC1
InChIInChI=1S/C24H28N8O2/c1-30-10-12-31(13-11-30)24-26-14-16-20(33)19(23(34)27-15-6-8-25-9-7-15)22-28-17-4-2-3-5-18(17)32(22)21(16)29-24/h2-5,14-15,25,28H,6-13H2,1H3,(H,27,34)
InChIKeyXRJNUFRJIFZKJH-UHFFFAOYSA-N
MW460.54 g/mol
LogP0.96
Rot. Bonds3

About 4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide

4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide (PubChem CID 177044029) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
PubChem CID177044029
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
SMILESCN1CCN(c2ncc3c(=O)c(C(=O)NC4CCNCC4)c4[nH]c5ccccc5n4c3n2)CC1
InChIInChI=1S/C24H28N8O2/c1-30-10-12-31(13-11-30)24-26-14-16-20(33)19(23(34)27-15-6-8-25-9-7-15)22-28-17-4-2-3-5-18(17)32(22)21(16)29-24/h2-5,14-15,25,28H,6-13H2,1H3,(H,27,34)
InChIKeyXRJNUFRJIFZKJH-UHFFFAOYSA-N
XLogP0.96
TPSA110.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[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-(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
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
tert-butyl 2-[[[4-(2-methyl-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-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 177044038
2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 71021744
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
N-cycloheptyl-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 46345525
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
1-methyl-N-piperidin-4-ylindole-2-carboxamide
CID 110468893
N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 122523487
4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one
CID 59516503
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
[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 67971230

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide (CID 177044029) is 4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[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-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide is CN1CCN(c2ncc3c(=O)c(C(=O)NC4CCNCC4)c4[nH]c5ccccc5n4c3n2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide?
The InChIKey is XRJNUFRJIFZKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-30-10-12-31(13-11-30)24-26-14-16-20(33)19(23(34)27-15-6-8-25-9-7-15)22-28-17-4-2-3-5-18(17)32(22)21(16)29-24/h2-5,14-15,25,28H,6-13H2,1H3,(H,27,34).
What are the key properties of 4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide?
4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide is sourced from PubChem (CID 177044029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).