9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine

C21H26N6 — CID 59506544

IUPAC9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
SMILESc1ccc(CN2CCc3[nH]nc4nc(NCC5CCCCC5)nc2c34)cc1
InChIInChI=1S/C21H26N6/c1-3-7-15(8-4-1)13-22-21-23-19-18-17(25-26-19)11-12-27(20(18)24-21)14-16-9-5-2-6-10-16/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2,(H2,22,23,24,25,26)
InChIKeyMFXVRIBFQAIKRC-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.91
Rot. Bonds5

About 9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine

9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (PubChem CID 59506544) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine.

Molecular Properties

Compound Name9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
PubChem CID59506544
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
SMILESc1ccc(CN2CCc3[nH]nc4nc(NCC5CCCCC5)nc2c34)cc1
InChIInChI=1S/C21H26N6/c1-3-7-15(8-4-1)13-22-21-23-19-18-17(25-26-19)11-12-27(20(18)24-21)14-16-9-5-2-6-10-16/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2,(H2,22,23,24,25,26)
InChIKeyMFXVRIBFQAIKRC-UHFFFAOYSA-N
XLogP3.91
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The IUPAC name of 9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (CID 59506544) is 9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine.
What is the SMILES notation for 9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The canonical SMILES for 9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine is c1ccc(CN2CCc3[nH]nc4nc(NCC5CCCCC5)nc2c34)cc1.
What is the InChIKey of 9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The InChIKey is MFXVRIBFQAIKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c1-3-7-15(8-4-1)13-22-21-23-19-18-17(25-26-19)11-12-27(20(18)24-21)14-16-9-5-2-6-10-16/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2,(H2,22,23,24,25,26).
What are the key properties of 9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine has a molecular weight of 362.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N-(cyclohexylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine is sourced from PubChem (CID 59506544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).