11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C27H36N4O3S — CID 46015682

IUPAC11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCN(Cc1ccccc1)C3)CC(O)COCC(C)C
InChIInChI=1S/C27H36N4O3S/c1-4-11-30(14-21(32)18-34-17-19(2)3)16-24-28-26(33)25-22-10-12-31(13-20-8-6-5-7-9-20)15-23(22)35-27(25)29-24/h4-9,19,21,32H,1,10-18H2,2-3H3,(H,28,29,33)
InChIKeyFQEWINQSBFCUCY-UHFFFAOYSA-N
MW496.68 g/mol
LogP3.56
Rot. Bonds12

About 11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 46015682) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is 11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID46015682
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC Name11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCN(Cc1ccccc1)C3)CC(O)COCC(C)C
InChIInChI=1S/C27H36N4O3S/c1-4-11-30(14-21(32)18-34-17-19(2)3)16-24-28-26(33)25-22-10-12-31(13-20-8-6-5-7-9-20)15-23(22)35-27(25)29-24/h4-9,19,21,32H,1,10-18H2,2-3H3,(H,28,29,33)
InChIKeyFQEWINQSBFCUCY-UHFFFAOYSA-N
XLogP3.56
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 46015682) is 11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is C=CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCN(Cc1ccccc1)C3)CC(O)COCC(C)C.
What is the InChIKey of 11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is FQEWINQSBFCUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-4-11-30(14-21(32)18-34-17-19(2)3)16-24-28-26(33)25-22-10-12-31(13-20-8-6-5-7-9-20)15-23(22)35-27(25)29-24/h4-9,19,21,32H,1,10-18H2,2-3H3,(H,28,29,33).
What are the key properties of 11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 496.68 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 46015682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).