2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

C29H35NO5 — CID 160807516

IUPAC2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESCc1cc(C)cc(CC(=O)Cc2ccc3c(c2)CCN(C(=O)OC2CCC(CC(=O)O)CC2)C3)c1
InChIInChI=1S/C29H35NO5/c1-19-11-20(2)13-23(12-19)16-26(31)15-22-3-6-25-18-30(10-9-24(25)14-22)29(34)35-27-7-4-21(5-8-27)17-28(32)33/h3,6,11-14,21,27H,4-5,7-10,15-18H2,1-2H3,(H,32,33)
InChIKeySDWOXJMYSKERFT-UHFFFAOYSA-N
MW477.60 g/mol
LogP5.19
Rot. Bonds7

About 2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (PubChem CID 160807516) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
PubChem CID160807516
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESCc1cc(C)cc(CC(=O)Cc2ccc3c(c2)CCN(C(=O)OC2CCC(CC(=O)O)CC2)C3)c1
InChIInChI=1S/C29H35NO5/c1-19-11-20(2)13-23(12-19)16-26(31)15-22-3-6-25-18-30(10-9-24(25)14-22)29(34)35-27-7-4-21(5-8-27)17-28(32)33/h3,6,11-14,21,27H,4-5,7-10,15-18H2,1-2H3,(H,32,33)
InChIKeySDWOXJMYSKERFT-UHFFFAOYSA-N
XLogP5.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (CID 160807516) is 2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is Cc1cc(C)cc(CC(=O)Cc2ccc3c(c2)CCN(C(=O)OC2CCC(CC(=O)O)CC2)C3)c1.
What is the InChIKey of 2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The InChIKey is SDWOXJMYSKERFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5/c1-19-11-20(2)13-23(12-19)16-26(31)15-22-3-6-25-18-30(10-9-24(25)14-22)29(34)35-27-7-4-21(5-8-27)17-28(32)33/h3,6,11-14,21,27H,4-5,7-10,15-18H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid has a molecular weight of 477.60 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 160807516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).