carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid

C21H22N6O6S — CID 67279949

IUPACcarboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)O)C(=O)O)nc42)SCC(O)C32CC2)c1C
InChIInChI=1S/C21H22N6O6S/c1-9-6-22-11(10(2)14(9)33-3)7-26-16-13-15(25-26)21(4-5-21)12(28)8-34-17(13)24-18(23-16)27(19(29)30)20(31)32/h6,12,28H,4-5,7-8H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyRWKZWUKOFAFEJV-UHFFFAOYSA-N
MW486.51 g/mol
LogP2.56
Rot. Bonds4

About carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid

carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid (PubChem CID 67279949) has the molecular formula C21H22N6O6S and a molecular weight of 486.51 g/mol. Its IUPAC name is carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid
PubChem CID67279949
Molecular FormulaC21H22N6O6S
Molecular Weight486.51 g/mol
Exact Mass486.13
IUPAC Namecarboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)O)C(=O)O)nc42)SCC(O)C32CC2)c1C
InChIInChI=1S/C21H22N6O6S/c1-9-6-22-11(10(2)14(9)33-3)7-26-16-13-15(25-26)21(4-5-21)12(28)8-34-17(13)24-18(23-16)27(19(29)30)20(31)32/h6,12,28H,4-5,7-8H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyRWKZWUKOFAFEJV-UHFFFAOYSA-N
XLogP2.56
TPSA163.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid?
The IUPAC name of carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid (CID 67279949) is carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid.
What is the SMILES notation for carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid?
The canonical SMILES for carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid is COc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)O)C(=O)O)nc42)SCC(O)C32CC2)c1C.
What is the InChIKey of carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid?
The InChIKey is RWKZWUKOFAFEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O6S/c1-9-6-22-11(10(2)14(9)33-3)7-26-16-13-15(25-26)21(4-5-21)12(28)8-34-17(13)24-18(23-16)27(19(29)30)20(31)32/h6,12,28H,4-5,7-8H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid?
carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid has a molecular weight of 486.51 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid is sourced from PubChem (CID 67279949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).