(11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C22H25N3O6 — CID 144633190

IUPAC(11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
SMILESCNC1C(=O)N[C@@H](C)C(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2OC
InChIInChI=1S/C22H25N3O6/c1-11-20(27)25-16(22(29)30)9-12-4-6-17(26)14(8-12)15-10-13(5-7-18(15)31-3)19(23-2)21(28)24-11/h4-8,10-11,16,19,23,26H,9H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t11-,16?,19?/m0/s1
InChIKeyLSBZBWJJBAFFKC-WZTPWUPHSA-N
MW427.46 g/mol
LogP0.96
Rot. Bonds3

About (11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 144633190) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is (11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

Compound Name(11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
PubChem CID144633190
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name(11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
SMILESCNC1C(=O)N[C@@H](C)C(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2OC
InChIInChI=1S/C22H25N3O6/c1-11-20(27)25-16(22(29)30)9-12-4-6-17(26)14(8-12)15-10-13(5-7-18(15)31-3)19(23-2)21(28)24-11/h4-8,10-11,16,19,23,26H,9H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t11-,16?,19?/m0/s1
InChIKeyLSBZBWJJBAFFKC-WZTPWUPHSA-N
XLogP0.96
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The IUPAC name of (11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 144633190) is (11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.
What is the SMILES notation for (11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The canonical SMILES for (11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CNC1C(=O)N[C@@H](C)C(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2OC.
What is the InChIKey of (11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The InChIKey is LSBZBWJJBAFFKC-WZTPWUPHSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-11-20(27)25-16(22(29)30)9-12-4-6-17(26)14(8-12)15-10-13(5-7-18(15)31-3)19(23-2)21(28)24-11/h4-8,10-11,16,19,23,26H,9H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t11-,16?,19?/m0/s1.
What are the key properties of (11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
(11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 427.46 g/mol, XLogP of 0.96, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-3-hydroxy-18-methoxy-11-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 144633190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).