7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane

C39H40N10O2 — CID 161036604

IUPAC7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane
SMILESC.Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1.Nc1ncnc2c3c(n(-c4ccc(NC(=O)OCc5ccccc5)cc4)c12)CCC3
InChIInChI=1S/C23H21N5O2.C15H15N5.CH4/c24-22-21-20(25-14-26-22)18-7-4-8-19(18)28(21)17-11-9-16(10-12-17)27-23(29)30-13-15-5-2-1-3-6-15;16-9-4-6-10(7-5-9)20-12-3-1-2-11(12)13-14(20)15(17)19-8-18-13;/h1-3,5-6,9-12,14H,4,7-8,13H2,(H,27,29)(H2,24,25,26);4-8H,1-3,16H2,(H2,17,18,19);1H4
InChIKeyUAIHOLZQMXIOHV-UHFFFAOYSA-N
MW680.82 g/mol
LogP6.95
Rot. Bonds5

About 7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane

7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane (PubChem CID 161036604) has the molecular formula C39H40N10O2 and a molecular weight of 680.82 g/mol. Its IUPAC name is 7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane.

Molecular Properties

Compound Name7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane
PubChem CID161036604
Molecular FormulaC39H40N10O2
Molecular Weight680.82 g/mol
Exact Mass680.33
IUPAC Name7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane
SMILESC.Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1.Nc1ncnc2c3c(n(-c4ccc(NC(=O)OCc5ccccc5)cc4)c12)CCC3
InChIInChI=1S/C23H21N5O2.C15H15N5.CH4/c24-22-21-20(25-14-26-22)18-7-4-8-19(18)28(21)17-11-9-16(10-12-17)27-23(29)30-13-15-5-2-1-3-6-15;16-9-4-6-10(7-5-9)20-12-3-1-2-11(12)13-14(20)15(17)19-8-18-13;/h1-3,5-6,9-12,14H,4,7-8,13H2,(H,27,29)(H2,24,25,26);4-8H,1-3,16H2,(H2,17,18,19);1H4
InChIKeyUAIHOLZQMXIOHV-UHFFFAOYSA-N
XLogP6.95
TPSA177.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylurea
CID 66556746
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide
CID 66556925
1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea
CID 66556924
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide
CID 121265898
(Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide
CID 145054625
benzyl N-[4-(tetrazol-1-yl)phenyl]carbamate
CID 122584873
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylpyrazol-3-yl)acetamide
CID 121265686
benzyl N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]carbamate
CID 110666721
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide
CID 121265797
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
benzyl N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate
CID 7627537
benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate
CID 138705236

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane?
The IUPAC name of 7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane (CID 161036604) is 7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane.
What is the SMILES notation for 7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane?
The canonical SMILES for 7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane is C.Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1.Nc1ncnc2c3c(n(-c4ccc(NC(=O)OCc5ccccc5)cc4)c12)CCC3.
What is the InChIKey of 7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane?
The InChIKey is UAIHOLZQMXIOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2.C15H15N5.CH4/c24-22-21-20(25-14-26-22)18-7-4-8-19(18)28(21)17-11-9-16(10-12-17)27-23(29)30-13-15-5-2-1-3-6-15;16-9-4-6-10(7-5-9)20-12-3-1-2-11(12)13-14(20)15(17)19-8-18-13;/h1-3,5-6,9-12,14H,4,7-8,13H2,(H,27,29)(H2,24,25,26);4-8H,1-3,16H2,(H2,17,18,19);1H4.
What are the key properties of 7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane?
7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane has a molecular weight of 680.82 g/mol, XLogP of 6.95, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane is sourced from PubChem (CID 161036604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).