4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione

C26H27N3O6S — CID 157260227

IUPAC4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)O)cc1)=N[C@@H]1CCSC[C@H]21.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C22H23NO4S.C4H4N2O2/c1-3-27-20-10-15-16(11-19(20)26-2)21(23-18-8-9-28-12-17(15)18)13-4-6-14(7-5-13)22(24)25;7-3-1-2-5-4(8)6-3/h4-7,10-11,17-18H,3,8-9,12H2,1-2H3,(H,24,25);1-2H,(H2,5,6,7,8)/t17-,18-;/m1./s1
InChIKeyAXJFGWFWFUTLIY-JAXOOIEVSA-N
MW509.58 g/mol
LogP3.30
Rot. Bonds5

About 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione

4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione (PubChem CID 157260227) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione
PubChem CID157260227
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC Name4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)O)cc1)=N[C@@H]1CCSC[C@H]21.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C22H23NO4S.C4H4N2O2/c1-3-27-20-10-15-16(11-19(20)26-2)21(23-18-8-9-28-12-17(15)18)13-4-6-14(7-5-13)22(24)25;7-3-1-2-5-4(8)6-3/h4-7,10-11,17-18H,3,8-9,12H2,1-2H3,(H,24,25);1-2H,(H2,5,6,7,8)/t17-,18-;/m1./s1
InChIKeyAXJFGWFWFUTLIY-JAXOOIEVSA-N
XLogP3.30
TPSA133.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione?
The IUPAC name of 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione (CID 157260227) is 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione.
What is the SMILES notation for 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione?
The canonical SMILES for 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione is CCOc1cc2c(cc1OC)C(c1ccc(C(=O)O)cc1)=N[C@@H]1CCSC[C@H]21.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione?
The InChIKey is AXJFGWFWFUTLIY-JAXOOIEVSA-N. The full InChI is InChI=1S/C22H23NO4S.C4H4N2O2/c1-3-27-20-10-15-16(11-19(20)26-2)21(23-18-8-9-28-12-17(15)18)13-4-6-14(7-5-13)22(24)25;7-3-1-2-5-4(8)6-3/h4-7,10-11,17-18H,3,8-9,12H2,1-2H3,(H,24,25);1-2H,(H2,5,6,7,8)/t17-,18-;/m1./s1.
What are the key properties of 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione?
4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione has a molecular weight of 509.58 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157260227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).