(4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one

C16H17N3O3 — CID 11920383

IUPAC(4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one
SMILESCc1ccc2nc3c(cc2c1)[C@@H](O)NC(=O)[C@H]1C[C@H](O)CN31
InChIInChI=1S/C16H17N3O3/c1-8-2-3-12-9(4-8)5-11-14(17-12)19-7-10(20)6-13(19)16(22)18-15(11)21/h2-5,10,13,15,20-21H,6-7H2,1H3,(H,18,22)/t10-,13+,15+/m0/s1
InChIKeyGROAKEXQHLMZMB-PSOPSSQASA-N
MW299.33 g/mol
LogP0.60
Rot. Bonds

About (4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one

(4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one (PubChem CID 11920383) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one.

Molecular Properties

Compound Name(4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one
PubChem CID11920383
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one
SMILESCc1ccc2nc3c(cc2c1)[C@@H](O)NC(=O)[C@H]1C[C@H](O)CN31
InChIInChI=1S/C16H17N3O3/c1-8-2-3-12-9(4-8)5-11-14(17-12)19-7-10(20)6-13(19)16(22)18-15(11)21/h2-5,10,13,15,20-21H,6-7H2,1H3,(H,18,22)/t10-,13+,15+/m0/s1
InChIKeyGROAKEXQHLMZMB-PSOPSSQASA-N
XLogP0.60
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one?
The IUPAC name of (4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one (CID 11920383) is (4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one.
What is the SMILES notation for (4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one?
The canonical SMILES for (4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one is Cc1ccc2nc3c(cc2c1)[C@@H](O)NC(=O)[C@H]1C[C@H](O)CN31.
What is the InChIKey of (4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one?
The InChIKey is GROAKEXQHLMZMB-PSOPSSQASA-N. The full InChI is InChI=1S/C16H17N3O3/c1-8-2-3-12-9(4-8)5-11-14(17-12)19-7-10(20)6-13(19)16(22)18-15(11)21/h2-5,10,13,15,20-21H,6-7H2,1H3,(H,18,22)/t10-,13+,15+/m0/s1.
What are the key properties of (4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one?
(4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one has a molecular weight of 299.33 g/mol, XLogP of 0.60, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,9R)-4,9-dihydroxy-14-methyl-2,8,18-triazatetracyclo[8.8.0.02,6.012,17]octadeca-1(10),11,13,15,17-pentaen-7-one is sourced from PubChem (CID 11920383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).