3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid

C33H37ClN2O3S — CID 14980544

IUPAC3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid
SMILESCCCCc1ccc(COc2ccc3c4c2CC(C)Sc4c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)nc1
InChIInChI=1S/C33H37ClN2O3S/c1-5-6-7-22-10-13-25(35-18-22)20-39-29-15-14-27-30-26(29)16-21(2)40-31(30)28(17-33(3,4)32(37)38)36(27)19-23-8-11-24(34)12-9-23/h8-15,18,21H,5-7,16-17,19-20H2,1-4H3,(H,37,38)
InChIKeyDNMJJTUXOLEAAH-UHFFFAOYSA-N
MW577.19 g/mol
LogP8.35
Rot. Bonds11

About 3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid

3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid (PubChem CID 14980544) has the molecular formula C33H37ClN2O3S and a molecular weight of 577.19 g/mol. Its IUPAC name is 3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid
PubChem CID14980544
Molecular FormulaC33H37ClN2O3S
Molecular Weight577.19 g/mol
Exact Mass576.22
IUPAC Name3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid
SMILESCCCCc1ccc(COc2ccc3c4c2CC(C)Sc4c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)nc1
InChIInChI=1S/C33H37ClN2O3S/c1-5-6-7-22-10-13-25(35-18-22)20-39-29-15-14-27-30-26(29)16-21(2)40-31(30)28(17-33(3,4)32(37)38)36(27)19-23-8-11-24(34)12-9-23/h8-15,18,21H,5-7,16-17,19-20H2,1-4H3,(H,37,38)
InChIKeyDNMJJTUXOLEAAH-UHFFFAOYSA-N
XLogP8.35
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.19
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid (CID 14980544) is 3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid is CCCCc1ccc(COc2ccc3c4c2CC(C)Sc4c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)nc1.
What is the InChIKey of 3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid?
The InChIKey is DNMJJTUXOLEAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN2O3S/c1-5-6-7-22-10-13-25(35-18-22)20-39-29-15-14-27-30-26(29)16-21(2)40-31(30)28(17-33(3,4)32(37)38)36(27)19-23-8-11-24(34)12-9-23/h8-15,18,21H,5-7,16-17,19-20H2,1-4H3,(H,37,38).
What are the key properties of 3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid?
3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid has a molecular weight of 577.19 g/mol, XLogP of 8.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(5-butyl-2-pyridinyl)methoxy]-2-[(4-chlorophenyl)methyl]-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 14980544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).