9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine

C21H23N7 — CID 67544402

IUPAC9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
SMILESc1ccc(CN2CCC3NNc4nc(NCCc5cccnc5)nc2c43)cc1
InChIInChI=1S/C21H23N7/c1-2-5-16(6-3-1)14-28-12-9-17-18-19(27-26-17)24-21(25-20(18)28)23-11-8-15-7-4-10-22-13-15/h1-7,10,13,17,26H,8-9,11-12,14H2,(H2,23,24,25,27)
InChIKeyYJFJLHIBUVXUSZ-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.91
Rot. Bonds6

About 9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine

9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine (PubChem CID 67544402) has the molecular formula C21H23N7 and a molecular weight of 373.46 g/mol. Its IUPAC name is 9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine.

Molecular Properties

Compound Name9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
PubChem CID67544402
Molecular FormulaC21H23N7
Molecular Weight373.46 g/mol
Exact Mass373.20
IUPAC Name9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
SMILESc1ccc(CN2CCC3NNc4nc(NCCc5cccnc5)nc2c43)cc1
InChIInChI=1S/C21H23N7/c1-2-5-16(6-3-1)14-28-12-9-17-18-19(27-26-17)24-21(25-20(18)28)23-11-8-15-7-4-10-22-13-15/h1-7,10,13,17,26H,8-9,11-12,14H2,(H2,23,24,25,27)
InChIKeyYJFJLHIBUVXUSZ-UHFFFAOYSA-N
XLogP2.91
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine with MolForge

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Launch Full Analysis

Related Compounds

9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67544403
9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 67544314
4,6-dichloro-N-(2-pyridin-3-ylethyl)-1,3,5-triazin-2-amine
CID 58508229
6-chloro-2-N,2-N-dimethyl-4-N-(2-pyridin-3-ylethyl)-1,3,5-triazine-2,4-diamine
CID 62864756
4-chloro-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-1,3,5-triazin-2-amine
CID 58508232
3-benzyl-9-[(4-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 59506452
2-N-(1-benzylpiperidin-4-yl)-4-N-cyclopentyl-6-N-(pyridin-3-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 134108561
N-(2-pyridin-3-ylethyl)-1,3-benzoxazol-2-amine
CID 47184699
4-methyl-6-phenoxy-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine
CID 167757226
4-chloro-6-methoxy-N-(2-pyridin-3-ylethyl)-1,3,5-triazin-2-amine
CID 62857968
5-bromo-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine
CID 63873791
5,6-dimethyl-N-(2-pyridin-3-ylethyl)-1,2,4-triazin-3-amine
CID 114448192

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine?
The IUPAC name of 9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine (CID 67544402) is 9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine.
What is the SMILES notation for 9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine?
The canonical SMILES for 9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine is c1ccc(CN2CCC3NNc4nc(NCCc5cccnc5)nc2c43)cc1.
What is the InChIKey of 9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine?
The InChIKey is YJFJLHIBUVXUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7/c1-2-5-16(6-3-1)14-28-12-9-17-18-19(27-26-17)24-21(25-20(18)28)23-11-8-15-7-4-10-22-13-15/h1-7,10,13,17,26H,8-9,11-12,14H2,(H2,23,24,25,27).
What are the key properties of 9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine?
9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine has a molecular weight of 373.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine is sourced from PubChem (CID 67544402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).