1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol

C17H22N6O — CID 67544765

IUPAC1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol
SMILESCC(O)CNc1nc2c3c(n1)N(Cc1ccccc1)CCC3NN2
InChIInChI=1S/C17H22N6O/c1-11(24)9-18-17-19-15-14-13(21-22-15)7-8-23(16(14)20-17)10-12-5-3-2-4-6-12/h2-6,11,13,21,24H,7-10H2,1H3,(H2,18,19,20,22)
InChIKeyRXRCTYKYYIVGBP-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.65
Rot. Bonds5

About 1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol

1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol (PubChem CID 67544765) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol
PubChem CID67544765
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol
SMILESCC(O)CNc1nc2c3c(n1)N(Cc1ccccc1)CCC3NN2
InChIInChI=1S/C17H22N6O/c1-11(24)9-18-17-19-15-14-13(21-22-15)7-8-23(16(14)20-17)10-12-5-3-2-4-6-12/h2-6,11,13,21,24H,7-10H2,1H3,(H2,18,19,20,22)
InChIKeyRXRCTYKYYIVGBP-UHFFFAOYSA-N
XLogP1.65
TPSA85.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol 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-(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
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-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67544800
9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 67544471
2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol
CID 67542890
1-[(1-benzylpyrazol-4-yl)amino]propan-2-ol
CID 82539768
N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide
CID 67543959
3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
CID 66718764
N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
CID 135467754
4-(4-benzylpiperazin-1-yl)-6-methyl-N-(2-methylpropyl)pyrimidin-2-amine
CID 112908701
4-benzyl-1-propan-2-yl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-amine
CID 134278508

Frequently Asked Questions

What is the IUPAC name of 1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol?
The IUPAC name of 1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol (CID 67544765) is 1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol is CC(O)CNc1nc2c3c(n1)N(Cc1ccccc1)CCC3NN2.
What is the InChIKey of 1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol?
The InChIKey is RXRCTYKYYIVGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-11(24)9-18-17-19-15-14-13(21-22-15)7-8-23(16(14)20-17)10-12-5-3-2-4-6-12/h2-6,11,13,21,24H,7-10H2,1H3,(H2,18,19,20,22).
What are the key properties of 1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol?
1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol has a molecular weight of 326.40 g/mol, XLogP of 1.65, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol is sourced from PubChem (CID 67544765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).