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

C21H29N7O — CID 67545406

IUPAC9-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
SMILESc1ccc(CN2CCC3NNc4nc(NCCCN5CCOCC5)nc2c43)cc1
InChIInChI=1S/C21H29N7O/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/h1-3,5-6,17,25H,4,7-15H2,(H2,22,23,24,26)
InChIKeyHCMXONGFUGESBT-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.99
Rot. Bonds7

About 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

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 (PubChem CID 67545406) has the molecular formula C21H29N7O and a molecular weight of 395.51 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-4(12),5,7-trien-6-amine.

Molecular Properties

Compound Name9-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
PubChem CID67545406
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name9-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
SMILESc1ccc(CN2CCC3NNc4nc(NCCCN5CCOCC5)nc2c43)cc1
InChIInChI=1S/C21H29N7O/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/h1-3,5-6,17,25H,4,7-15H2,(H2,22,23,24,26)
InChIKeyHCMXONGFUGESBT-UHFFFAOYSA-N
XLogP1.99
TPSA77.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-4(12),5,7-trien-6-amine with MolForge

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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-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
1-methyl-4-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrazolo[5,4-d]pyrimidin-6-amine
CID 46345391
N-[4-[(3-chlorophenyl)methylamino]-6-(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]hydroxylamine
CID 134108440
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
5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 29000300
2-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 22692931
1-methyl-4-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylpropyl)pyrazolo[5,4-d]pyrimidin-6-amine
CID 50795405
2-N-(3-morpholin-4-ylpropyl)pyrimidine-2,5-diamine
CID 24823423
6-methyl-N-(3-morpholin-4-ylpropyl)-4-phenylquinazolin-2-amine
CID 3829399
N-(3-morpholin-4-ylpropyl)-5-phenylpyridin-2-amine
CID 141285664
4-[2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]ethyl]morpholine
CID 171913248

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-4(12),5,7-trien-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-4(12),5,7-trien-6-amine (CID 67545406) is 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.
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-4(12),5,7-trien-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-4(12),5,7-trien-6-amine is c1ccc(CN2CCC3NNc4nc(NCCCN5CCOCC5)nc2c43)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-4(12),5,7-trien-6-amine?
The InChIKey is HCMXONGFUGESBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/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/h1-3,5-6,17,25H,4,7-15H2,(H2,22,23,24,26).
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-4(12),5,7-trien-6-amine?
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 has a molecular weight of 395.51 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-4(12),5,7-trien-6-amine is sourced from PubChem (CID 67545406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).