(1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione

C19H17Cl2N3O4 — CID 122388519

IUPAC(1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione
SMILESCOC1(OC)[C@@]2(Cl)c3nc4cc(C)c(C)cc4nc3[C@]1(Cl)[C@@H]1C(=O)NC(=O)[C@@H]12
InChIInChI=1S/C19H17Cl2N3O4/c1-7-5-9-10(6-8(7)2)23-14-13(22-9)17(20)11-12(16(26)24-15(11)25)18(14,21)19(17,27-3)28-4/h5-6,11-12H,1-4H3,(H,24,25,26)/t11-,12+,17+,18-
InChIKeyMYIJKRSDXARWHE-KZBLUPIWSA-N
MW422.27 g/mol
LogP2.02
Rot. Bonds2

About (1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione

(1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione (PubChem CID 122388519) has the molecular formula C19H17Cl2N3O4 and a molecular weight of 422.27 g/mol. Its IUPAC name is (1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione.

Molecular Properties

Compound Name(1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione
PubChem CID122388519
Molecular FormulaC19H17Cl2N3O4
Molecular Weight422.27 g/mol
Exact Mass421.06
IUPAC Name(1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione
SMILESCOC1(OC)[C@@]2(Cl)c3nc4cc(C)c(C)cc4nc3[C@]1(Cl)[C@@H]1C(=O)NC(=O)[C@@H]12
InChIInChI=1S/C19H17Cl2N3O4/c1-7-5-9-10(6-8(7)2)23-14-13(22-9)17(20)11-12(16(26)24-15(11)25)18(14,21)19(17,27-3)28-4/h5-6,11-12H,1-4H3,(H,24,25,26)/t11-,12+,17+,18-
InChIKeyMYIJKRSDXARWHE-KZBLUPIWSA-N
XLogP2.02
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione?
The IUPAC name of (1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione (CID 122388519) is (1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione.
What is the SMILES notation for (1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione?
The canonical SMILES for (1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione is COC1(OC)[C@@]2(Cl)c3nc4cc(C)c(C)cc4nc3[C@]1(Cl)[C@@H]1C(=O)NC(=O)[C@@H]12.
What is the InChIKey of (1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione?
The InChIKey is MYIJKRSDXARWHE-KZBLUPIWSA-N. The full InChI is InChI=1S/C19H17Cl2N3O4/c1-7-5-9-10(6-8(7)2)23-14-13(22-9)17(20)11-12(16(26)24-15(11)25)18(14,21)19(17,27-3)28-4/h5-6,11-12H,1-4H3,(H,24,25,26)/t11-,12+,17+,18-.
What are the key properties of (1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione?
(1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione has a molecular weight of 422.27 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,13S,17R)-1,12-dichloro-18,18-dimethoxy-6,7-dimethyl-3,10,15-triazapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4(9),5,7,10-pentaene-14,16-dione is sourced from PubChem (CID 122388519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).