2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

C28H33NO5S — CID 58138208

IUPAC2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESCSc1cccc(CC(=O)Cc2ccc3c(c2)CCN(C(=O)OC2CCC(CC(=O)O)CC2)C3)c1
InChIInChI=1S/C28H33NO5S/c1-35-26-4-2-3-20(16-26)14-24(30)15-21-5-8-23-18-29(12-11-22(23)13-21)28(33)34-25-9-6-19(7-10-25)17-27(31)32/h2-5,8,13,16,19,25H,6-7,9-12,14-15,17-18H2,1H3,(H,31,32)
InChIKeyCHDPQYPNXYRZRN-UHFFFAOYSA-N
MW495.64 g/mol
LogP5.29
Rot. Bonds8

About 2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (PubChem CID 58138208) has the molecular formula C28H33NO5S and a molecular weight of 495.64 g/mol. Its IUPAC name is 2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
PubChem CID58138208
Molecular FormulaC28H33NO5S
Molecular Weight495.64 g/mol
Exact Mass495.21
IUPAC Name2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESCSc1cccc(CC(=O)Cc2ccc3c(c2)CCN(C(=O)OC2CCC(CC(=O)O)CC2)C3)c1
InChIInChI=1S/C28H33NO5S/c1-35-26-4-2-3-20(16-26)14-24(30)15-21-5-8-23-18-29(12-11-22(23)13-21)28(33)34-25-9-6-19(7-10-25)17-27(31)32/h2-5,8,13,16,19,25H,6-7,9-12,14-15,17-18H2,1H3,(H,31,32)
InChIKeyCHDPQYPNXYRZRN-UHFFFAOYSA-N
XLogP5.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (CID 58138208) is 2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is CSc1cccc(CC(=O)Cc2ccc3c(c2)CCN(C(=O)OC2CCC(CC(=O)O)CC2)C3)c1.
What is the InChIKey of 2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The InChIKey is CHDPQYPNXYRZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5S/c1-35-26-4-2-3-20(16-26)14-24(30)15-21-5-8-23-18-29(12-11-22(23)13-21)28(33)34-25-9-6-19(7-10-25)17-27(31)32/h2-5,8,13,16,19,25H,6-7,9-12,14-15,17-18H2,1H3,(H,31,32).
What are the key properties of 2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid has a molecular weight of 495.64 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 58138208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).