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

C23H25N7O — CID 46928941

IUPAC2,2-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
SMILESCC(C)(C)C(=O)N1CCN(c2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)CC1
InChIInChI=1S/C23H25N7O/c1-23(2,3)21(31)29-9-11-30(12-10-29)22-26-13-17-15-6-8-24-14-18(15)27-20-16(19(17)28-22)5-4-7-25-20/h4-8,13-14H,9-12H2,1-3H3,(H,25,27)
InChIKeyZXALKDFKPMVWDV-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.35
Rot. Bonds1

About 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

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 (PubChem CID 46928941) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID46928941
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name2,2-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
SMILESCC(C)(C)C(=O)N1CCN(c2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)CC1
InChIInChI=1S/C23H25N7O/c1-23(2,3)21(31)29-9-11-30(12-10-29)22-26-13-17-15-6-8-24-14-18(15)27-20-16(19(17)28-22)5-4-7-25-20/h4-8,13-14H,9-12H2,1-3H3,(H,25,27)
InChIKeyZXALKDFKPMVWDV-UHFFFAOYSA-N
XLogP3.35
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-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
1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133335378
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
1-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 43462396
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
2,2-dimethyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 84550110
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
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
1-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 133282780

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)N1CCN(c2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)CC1.
What is the InChIKey of 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?
The InChIKey is ZXALKDFKPMVWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-23(2,3)21(31)29-9-11-30(12-10-29)22-26-13-17-15-6-8-24-14-18(15)27-20-16(19(17)28-22)5-4-7-25-20/h4-8,13-14H,9-12H2,1-3H3,(H,25,27).
What are the key properties of 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?
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 has a molecular weight of 415.50 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46928941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).