4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene

C26H26N4 — CID 123219390

IUPAC4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene
SMILESCCC12CCC13Cc1ccc(c3c1)N1c3cnc(-c4ccccc4C)nc3N(C)C12
InChIInChI=1S/C26H26N4/c1-4-25-11-12-26(25)14-17-9-10-20(19(26)13-17)30-21-15-27-22(18-8-6-5-7-16(18)2)28-23(21)29(3)24(25)30/h5-10,13,15,24H,4,11-12,14H2,1-3H3
InChIKeyDPLDBGASGXWQSS-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.36
Rot. Bonds2

About 4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene

4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene (PubChem CID 123219390) has the molecular formula C26H26N4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene.

Molecular Properties

Compound Name4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene
PubChem CID123219390
Molecular FormulaC26H26N4
Molecular Weight394.52 g/mol
Exact Mass394.22
IUPAC Name4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene
SMILESCCC12CCC13Cc1ccc(c3c1)N1c3cnc(-c4ccccc4C)nc3N(C)C12
InChIInChI=1S/C26H26N4/c1-4-25-11-12-26(25)14-17-9-10-20(19(26)13-17)30-21-15-27-22(18-8-6-5-7-16(18)2)28-23(21)29(3)24(25)30/h5-10,13,15,24H,4,11-12,14H2,1-3H3
InChIKeyDPLDBGASGXWQSS-UHFFFAOYSA-N
XLogP5.36
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene with MolForge

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Related Compounds

7-methyl-9-(2-methylphenyl)-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 123154019
(10Z)-10-[1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-3-phenyl-3,5,6-triazatetracyclo[8.3.1.02,6.07,12]tetradeca-4,7(12),8,10-tetraen-13-ylidene]-11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indole
CID 163554644
7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane
CID 145103575
9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline
CID 123766754
2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene
CID 123381541
3,28-dimethyl-17-methylidene-6-(2-methylphenyl)-3,5,7,10,25,28-hexazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene
CID 129013986
2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole
CID 157133385
9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
CID 123650809
5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium
CID 123696714
1-[2-(2-methylphenyl)pyrimidin-5-yl]cyclopropan-1-ol
CID 84790978
3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene
CID 129013989
5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline
CID 123657673

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene?
The IUPAC name of 4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene (CID 123219390) is 4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene.
What is the SMILES notation for 4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene?
The canonical SMILES for 4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene is CCC12CCC13Cc1ccc(c3c1)N1c3cnc(-c4ccccc4C)nc3N(C)C12.
What is the InChIKey of 4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene?
The InChIKey is DPLDBGASGXWQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4/c1-4-25-11-12-26(25)14-17-9-10-20(19(26)13-17)30-21-15-27-22(18-8-6-5-7-16(18)2)28-23(21)29(3)24(25)30/h5-10,13,15,24H,4,11-12,14H2,1-3H3.
What are the key properties of 4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene?
4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene has a molecular weight of 394.52 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene is sourced from PubChem (CID 123219390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).