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

C23H20N6 — CID 46928028

IUPACN-[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
SMILESCc1ccc(CCNc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)cc1
InChIInChI=1S/C23H20N6/c1-15-4-6-16(7-5-15)8-12-26-23-27-13-19-17-9-11-24-14-20(17)28-22-18(21(19)29-23)3-2-10-25-22/h2-7,9-11,13-14H,8,12H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyJJSXCYFFHNLITG-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.62
Rot. Bonds4

About 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

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 (PubChem CID 46928028) has the molecular formula C23H20N6 and a molecular weight of 380.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID46928028
Molecular FormulaC23H20N6
Molecular Weight380.46 g/mol
Exact Mass380.17
IUPAC NameN-[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
SMILESCc1ccc(CCNc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)cc1
InChIInChI=1S/C23H20N6/c1-15-4-6-16(7-5-15)8-12-26-23-27-13-19-17-9-11-24-14-20(17)28-22-18(21(19)29-23)3-2-10-25-22/h2-7,9-11,13-14H,8,12H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyJJSXCYFFHNLITG-UHFFFAOYSA-N
XLogP4.62
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N',N'-dimethyl-N-(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)propane-1,3-diamine
CID 46929192
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-[(3-phenylphenyl)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 46929112
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
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
N-(piperidin-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 46929281
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
5-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 23000432
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
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
2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852207
4-(2-methoxy-3-pyridinyl)-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 66887159

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CCNc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)cc1.
What is the InChIKey of 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?
The InChIKey is JJSXCYFFHNLITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6/c1-15-4-6-16(7-5-15)8-12-26-23-27-13-19-17-9-11-24-14-20(17)28-22-18(21(19)29-23)3-2-10-25-22/h2-7,9-11,13-14H,8,12H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of 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?
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 has a molecular weight of 380.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46928028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).