(5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C23H25N3O2S — CID 7281527

IUPAC(5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1ccc2ccccc2c1[C@@H]1NC(=O)c2c(sc3c2CCN(C(C)C)C3)N1
InChIInChI=1S/C23H25N3O2S/c1-13(2)26-11-10-16-18(12-26)29-23-20(16)22(27)24-21(25-23)19-15-7-5-4-6-14(15)8-9-17(19)28-3/h4-9,13,21,25H,10-12H2,1-3H3,(H,24,27)/t21-/m1/s1
InChIKeyXJHIDCNOMXITGT-OAQYLSRUSA-N
MW407.54 g/mol
LogP4.53
Rot. Bonds3

About (5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7281527) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID7281527
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1ccc2ccccc2c1[C@@H]1NC(=O)c2c(sc3c2CCN(C(C)C)C3)N1
InChIInChI=1S/C23H25N3O2S/c1-13(2)26-11-10-16-18(12-26)29-23-20(16)22(27)24-21(25-23)19-15-7-5-4-6-14(15)8-9-17(19)28-3/h4-9,13,21,25H,10-12H2,1-3H3,(H,24,27)/t21-/m1/s1
InChIKeyXJHIDCNOMXITGT-OAQYLSRUSA-N
XLogP4.53
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7281527) is (5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for (5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1ccc2ccccc2c1[C@@H]1NC(=O)c2c(sc3c2CCN(C(C)C)C3)N1.
What is the InChIKey of (5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is XJHIDCNOMXITGT-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-13(2)26-11-10-16-18(12-26)29-23-20(16)22(27)24-21(25-23)19-15-7-5-4-6-14(15)8-9-17(19)28-3/h4-9,13,21,25H,10-12H2,1-3H3,(H,24,27)/t21-/m1/s1.
What are the key properties of (5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 407.54 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7281527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).