5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile

C28H31N5O — CID 66835231

IUPAC5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile
SMILESCCc1cc2c(cc1N1CCN(C3CCC3)CC1)C(C)(C)c1[nH]c3nc(C#N)ccc3c1C2=O
InChIInChI=1S/C28H31N5O/c1-4-17-14-21-22(15-23(17)33-12-10-32(11-13-33)19-6-5-7-19)28(2,3)26-24(25(21)34)20-9-8-18(16-29)30-27(20)31-26/h8-9,14-15,19H,4-7,10-13H2,1-3H3,(H,30,31)
InChIKeyGTKHEBGPALQWQI-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.54
Rot. Bonds3

About 5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile

5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile (PubChem CID 66835231) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile.

Molecular Properties

Compound Name5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile
PubChem CID66835231
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile
SMILESCCc1cc2c(cc1N1CCN(C3CCC3)CC1)C(C)(C)c1[nH]c3nc(C#N)ccc3c1C2=O
InChIInChI=1S/C28H31N5O/c1-4-17-14-21-22(15-23(17)33-12-10-32(11-13-33)19-6-5-7-19)28(2,3)26-24(25(21)34)20-9-8-18(16-29)30-27(20)31-26/h8-9,14-15,19H,4-7,10-13H2,1-3H3,(H,30,31)
InChIKeyGTKHEBGPALQWQI-UHFFFAOYSA-N
XLogP4.54
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile with MolForge

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Related Compounds

8-(4-Amino-1-piperidinyl)-9-ethyl-6,11-dihydro-6,6-dimethyl-11-oxo-5H-benzo(b)carbazole-3-carbonitrile
CID 66834636
9-ethyl-6,6-dimethyl-11-oxo-8-(piperazin-1-yl)-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 66834254
3-(4-methylpiperazin-1-yl)-11-oxo-5-propan-2-yl-2-propyl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342529
2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53372753
8-(4-isopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 49805004
8-(4-Cyclobutyl-piperazin-1-yl)-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 49806718
9-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 57399904
8-(4-cyclopropylpiperazin-1-yl)-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 57399905
9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 66834997
4-[1-[5-[5-(azetidin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 68288711
3-(4-methylpiperazin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342418
4-fluoro-3-(4-methylpiperazin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342602

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile?
The IUPAC name of 5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile (CID 66835231) is 5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile.
What is the SMILES notation for 5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile?
The canonical SMILES for 5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile is CCc1cc2c(cc1N1CCN(C3CCC3)CC1)C(C)(C)c1[nH]c3nc(C#N)ccc3c1C2=O.
What is the InChIKey of 5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile?
The InChIKey is GTKHEBGPALQWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-4-17-14-21-22(15-23(17)33-12-10-32(11-13-33)19-6-5-7-19)28(2,3)26-24(25(21)34)20-9-8-18(16-29)30-27(20)31-26/h8-9,14-15,19H,4-7,10-13H2,1-3H3,(H,30,31).
What are the key properties of 5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile?
5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile has a molecular weight of 453.59 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclobutylpiperazin-1-yl)-6-ethyl-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile is sourced from PubChem (CID 66835231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).