2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one

C22H21N7O — CID 89027282

IUPAC2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCN(c2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)CC1
InChIInChI=1S/C22H21N7O/c1-14(2)21(30)28-8-10-29(11-9-28)22-25-12-17-15-5-7-23-13-18(15)26-20-16(19(17)27-22)4-3-6-24-20/h3-7,12-13H,1,8-11H2,2H3,(H,24,26)
InChIKeyPYHJNJIUQNGXPB-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.88
Rot. Bonds2

About 2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one

2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 89027282) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID89027282
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCN(c2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)CC1
InChIInChI=1S/C22H21N7O/c1-14(2)21(30)28-8-10-29(11-9-28)22-25-12-17-15-5-7-23-13-18(15)26-20-16(19(17)27-22)4-3-6-24-20/h3-7,12-13H,1,8-11H2,2H3,(H,24,26)
InChIKeyPYHJNJIUQNGXPB-UHFFFAOYSA-N
XLogP2.88
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

2,2-dimethyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]propan-1-one
CID 46928941
2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
CID 161347755
N-[(5-methylpyrazin-2-yl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
CID 46929347
N-[2-(4-methylphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
CID 46928028
2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol
CID 46929277
N-[(2,4-difluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
CID 46929263
4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
CID 58901618
3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile
CID 68982201
N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
CID 158816916
4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
CID 66887044
4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)
CID 87191149
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 89027282) is 2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one is C=C(C)C(=O)N1CCN(c2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)CC1.
What is the InChIKey of 2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PYHJNJIUQNGXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-14(2)21(30)28-8-10-29(11-9-28)22-25-12-17-15-5-7-23-13-18(15)26-20-16(19(17)27-22)4-3-6-24-20/h3-7,12-13H,1,8-11H2,2H3,(H,24,26).
What are the key properties of 2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one?
2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 399.46 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89027282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).