12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine

C28H25N5O — CID 70854888

IUPAC12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
SMILESNc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C28H25N5O/c29-28-27-26(30-19-31-28)24-18-32(17-20-7-3-1-4-8-20)16-15-25(24)33(27)21-11-13-23(14-12-21)34-22-9-5-2-6-10-22/h1-14,19H,15-18H2,(H2,29,30,31)
InChIKeyGMLXYKRDXVBMOI-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.35
Rot. Bonds5

About 12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine

12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine (PubChem CID 70854888) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is 12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine.

Molecular Properties

Compound Name12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
PubChem CID70854888
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
SMILESNc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C28H25N5O/c29-28-27-26(30-19-31-28)24-18-32(17-20-7-3-1-4-8-20)16-15-25(24)33(27)21-11-13-23(14-12-21)34-22-9-5-2-6-10-22/h1-14,19H,15-18H2,(H2,29,30,31)
InChIKeyGMLXYKRDXVBMOI-UHFFFAOYSA-N
XLogP5.35
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 160546517
CID 160546517
7-(4-phenoxyphenyl)-3-(3-phenoxypropyl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine
CID 70855048
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
2-amino-6-[(4-phenoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920066
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
5-benzyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 83850276
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
5-benzyl-1-(4-chlorophenyl)-3-ethoxy-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 44633107
6-benzyl-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 59447643
7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine
CID 70854902
2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide
CID 121265512

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?
The IUPAC name of 12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine (CID 70854888) is 12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine.
What is the SMILES notation for 12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?
The canonical SMILES for 12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine is Nc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CCN(Cc1ccccc1)C3.
What is the InChIKey of 12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?
The InChIKey is GMLXYKRDXVBMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O/c29-28-27-26(30-19-31-28)24-18-32(17-20-7-3-1-4-8-20)16-15-25(24)33(27)21-11-13-23(14-12-21)34-22-9-5-2-6-10-22/h1-14,19H,15-18H2,(H2,29,30,31).
What are the key properties of 12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?
12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine has a molecular weight of 447.54 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine is sourced from PubChem (CID 70854888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).