9-benzyl-N-(3-morpholin-4-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine

C21H27N7O — CID 59506573

IUPAC9-benzyl-N-(3-morpholin-4-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
SMILESc1ccc(CN2CCc3[nH]nc4nc(NCCCN5CCOCC5)nc2c34)cc1
InChIInChI=1S/C21H27N7O/c1-2-5-16(6-3-1)15-28-10-7-17-18-19(26-25-17)23-21(24-20(18)28)22-8-4-9-27-11-13-29-14-12-27/h1-3,5-6H,4,7-15H2,(H2,22,23,24,25,26)
InChIKeyYYXZVBWDONYDLX-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.05
Rot. Bonds7

About 9-benzyl-N-(3-morpholin-4-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine

9-benzyl-N-(3-morpholin-4-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (PubChem CID 59506573) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 9-benzyl-N-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
PubChem CID59506573
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name9-benzyl-N-(3-morpholin-4-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
SMILESc1ccc(CN2CCc3[nH]nc4nc(NCCCN5CCOCC5)nc2c34)cc1
InChIInChI=1S/C21H27N7O/c1-2-5-16(6-3-1)15-28-10-7-17-18-19(26-25-17)23-21(24-20(18)28)22-8-4-9-27-11-13-29-14-12-27/h1-3,5-6H,4,7-15H2,(H2,22,23,24,25,26)
InChIKeyYYXZVBWDONYDLX-UHFFFAOYSA-N
XLogP2.05
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-benzyl-N-(3-morpholin-4-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine with MolForge

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Related Compounds

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
9-benzyl-N-(3-morpholin-4-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67545406
N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
CID 59506429
5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 29000300
N-[4-[(3-chlorophenyl)methylamino]-6-(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]hydroxylamine
CID 134108440
3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 57413712
2-benzyl-4-(2-methoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668212
N-(2-morpholin-4-ylethyl)-3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 147587336
7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 10418954
2-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 22692931
1-methyl-4-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrazolo[5,4-d]pyrimidin-6-amine
CID 46345391
6-bromo-N-(3-morpholin-4-ylpropyl)pyridin-2-amine
CID 63961941

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-N-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (CID 59506573) is 9-benzyl-N-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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(NCCCN5CCOCC5)nc2c34)cc1.
What is the InChIKey of 9-benzyl-N-(3-morpholin-4-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The InChIKey is YYXZVBWDONYDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-2-5-16(6-3-1)15-28-10-7-17-18-19(26-25-17)23-21(24-20(18)28)22-8-4-9-27-11-13-29-14-12-27/h1-3,5-6H,4,7-15H2,(H2,22,23,24,25,26).
What are the key properties of 9-benzyl-N-(3-morpholin-4-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
9-benzyl-N-(3-morpholin-4-ylpropyl)-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 393.50 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N-(3-morpholin-4-ylpropyl)-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 59506573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).