4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid

C27H28ClN3O4S — CID 174212275

IUPAC4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid
SMILESCN1C(C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(-c3ccnc(C(=O)O)c3)cc2S1(=O)=O
InChIInChI=1S/C27H28ClN3O4S/c1-30-25(18-8-4-2-5-9-18)17-31(20-10-6-3-7-11-20)24-16-22(28)21(15-26(24)36(30,34)35)19-12-13-29-23(14-19)27(32)33/h3,6-7,10-16,18,25H,2,4-5,8-9,17H2,1H3,(H,32,33)
InChIKeyFQVUTXLVIHYDGG-UHFFFAOYSA-N
MW526.06 g/mol
LogP5.82
Rot. Bonds4

About 4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid

4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid (PubChem CID 174212275) has the molecular formula C27H28ClN3O4S and a molecular weight of 526.06 g/mol. Its IUPAC name is 4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid
PubChem CID174212275
Molecular FormulaC27H28ClN3O4S
Molecular Weight526.06 g/mol
Exact Mass525.15
IUPAC Name4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid
SMILESCN1C(C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(-c3ccnc(C(=O)O)c3)cc2S1(=O)=O
InChIInChI=1S/C27H28ClN3O4S/c1-30-25(18-8-4-2-5-9-18)17-31(20-10-6-3-7-11-20)24-16-22(28)21(15-26(24)36(30,34)35)19-12-13-29-23(14-19)27(32)33/h3,6-7,10-16,18,25H,2,4-5,8-9,17H2,1H3,(H,32,33)
InChIKeyFQVUTXLVIHYDGG-UHFFFAOYSA-N
XLogP5.82
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.06
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid (CID 174212275) is 4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid is CN1C(C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(-c3ccnc(C(=O)O)c3)cc2S1(=O)=O.
What is the InChIKey of 4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid?
The InChIKey is FQVUTXLVIHYDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4S/c1-30-25(18-8-4-2-5-9-18)17-31(20-10-6-3-7-11-20)24-16-22(28)21(15-26(24)36(30,34)35)19-12-13-29-23(14-19)27(32)33/h3,6-7,10-16,18,25H,2,4-5,8-9,17H2,1H3,(H,32,33).
What are the key properties of 4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid?
4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid has a molecular weight of 526.06 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 174212275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).