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

C32H27ClN2O3S — CID 10053402

IUPAC2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetic acid
SMILESCC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIInChI=1S/C32H27ClN2O3S/c1-20-15-26-29(38-19-25-12-9-23(17-34-25)22-5-3-2-4-6-22)14-13-27-31(26)32(39-20)28(16-30(36)37)35(27)18-21-7-10-24(33)11-8-21/h2-14,17,20H,15-16,18-19H2,1H3,(H,36,37)
InChIKeyBGGAKBUOKVKQCT-UHFFFAOYSA-N
MW555.10 g/mol
LogP7.65
Rot. Bonds8

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

2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetic acid (PubChem CID 10053402) has the molecular formula C32H27ClN2O3S and a molecular weight of 555.10 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetic acid
PubChem CID10053402
Molecular FormulaC32H27ClN2O3S
Molecular Weight555.10 g/mol
Exact Mass554.14
IUPAC Name2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetic acid
SMILESCC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIInChI=1S/C32H27ClN2O3S/c1-20-15-26-29(38-19-25-12-9-23(17-34-25)22-5-3-2-4-6-22)14-13-27-31(26)32(39-20)28(16-30(36)37)35(27)18-21-7-10-24(33)11-8-21/h2-14,17,20H,15-16,18-19H2,1H3,(H,36,37)
InChIKeyBGGAKBUOKVKQCT-UHFFFAOYSA-N
XLogP7.65
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.10
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetic acid?
The IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetic acid (CID 10053402) is 2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetic acid is CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(=O)O)n3Cc2ccc(Cl)cc2)S1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetic acid?
The InChIKey is BGGAKBUOKVKQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O3S/c1-20-15-26-29(38-19-25-12-9-23(17-34-25)22-5-3-2-4-6-22)14-13-27-31(26)32(39-20)28(16-30(36)37)35(27)18-21-7-10-24(33)11-8-21/h2-14,17,20H,15-16,18-19H2,1H3,(H,36,37).
What are the key properties of 2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetic acid?
2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetic acid has a molecular weight of 555.10 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetic acid is sourced from PubChem (CID 10053402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).