4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

C33H40N4O6S — CID 134815779

IUPAC4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)c3cccc(C(=O)NCCCN4CCS(=O)(=O)CC4)n3)CC=C12
InChIInChI=1S/C33H40N4O6S/c1-32(2)25(23-8-10-24(11-9-23)31(40)41)12-14-33(3)22-37(17-13-28(32)33)30(39)27-7-4-6-26(35-27)29(38)34-15-5-16-36-18-20-44(42,43)21-19-36/h4,6-13H,5,14-22H2,1-3H3,(H,34,38)(H,40,41)/t33-/m1/s1
InChIKeyPLVYWGIDUDLWEO-MGBGTMOVSA-N
MW620.77 g/mol
LogP3.53
Rot. Bonds8

About 4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 134815779) has the molecular formula C33H40N4O6S and a molecular weight of 620.77 g/mol. Its IUPAC name is 4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID134815779
Molecular FormulaC33H40N4O6S
Molecular Weight620.77 g/mol
Exact Mass620.27
IUPAC Name4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)c3cccc(C(=O)NCCCN4CCS(=O)(=O)CC4)n3)CC=C12
InChIInChI=1S/C33H40N4O6S/c1-32(2)25(23-8-10-24(11-9-23)31(40)41)12-14-33(3)22-37(17-13-28(32)33)30(39)27-7-4-6-26(35-27)29(38)34-15-5-16-36-18-20-44(42,43)21-19-36/h4,6-13H,5,14-22H2,1-3H3,(H,34,38)(H,40,41)/t33-/m1/s1
InChIKeyPLVYWGIDUDLWEO-MGBGTMOVSA-N
XLogP3.53
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.77
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 134815779) is 4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)c3cccc(C(=O)NCCCN4CCS(=O)(=O)CC4)n3)CC=C12.
What is the InChIKey of 4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is PLVYWGIDUDLWEO-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H40N4O6S/c1-32(2)25(23-8-10-24(11-9-23)31(40)41)12-14-33(3)22-37(17-13-28(32)33)30(39)27-7-4-6-26(35-27)29(38)34-15-5-16-36-18-20-44(42,43)21-19-36/h4,6-13H,5,14-22H2,1-3H3,(H,34,38)(H,40,41)/t33-/m1/s1.
What are the key properties of 4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 620.77 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 134815779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).