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

C29H33FN2O6 — CID 58138118

IUPAC2-[[2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccccc4F)ccc3C2)CC1
InChIInChI=1S/C29H33FN2O6/c30-26-4-2-1-3-22(26)16-24(33)14-20-5-8-23-18-32(12-11-21(23)13-20)29(37)38-25-9-6-19(7-10-25)15-27(34)31-17-28(35)36/h1-5,8,13,19,25H,6-7,9-12,14-18H2,(H,31,34)(H,35,36)
InChIKeyZAVPUPKWGUPNGQ-UHFFFAOYSA-N
MW524.59 g/mol
LogP3.82
Rot. Bonds9

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

2-[[2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetyl]amino]acetic acid (PubChem CID 58138118) has the molecular formula C29H33FN2O6 and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-[[2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetyl]amino]acetic acid
PubChem CID58138118
Molecular FormulaC29H33FN2O6
Molecular Weight524.59 g/mol
Exact Mass524.23
IUPAC Name2-[[2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccccc4F)ccc3C2)CC1
InChIInChI=1S/C29H33FN2O6/c30-26-4-2-1-3-22(26)16-24(33)14-20-5-8-23-18-32(12-11-21(23)13-20)29(37)38-25-9-6-19(7-10-25)15-27(34)31-17-28(35)36/h1-5,8,13,19,25H,6-7,9-12,14-18H2,(H,31,34)(H,35,36)
InChIKeyZAVPUPKWGUPNGQ-UHFFFAOYSA-N
XLogP3.82
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetyl]amino]acetic acid (CID 58138118) is 2-[[2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetyl]amino]acetic acid is O=C(O)CNC(=O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccccc4F)ccc3C2)CC1.
What is the InChIKey of 2-[[2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetyl]amino]acetic acid?
The InChIKey is ZAVPUPKWGUPNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O6/c30-26-4-2-1-3-22(26)16-24(33)14-20-5-8-23-18-32(12-11-21(23)13-20)29(37)38-25-9-6-19(7-10-25)15-27(34)31-17-28(35)36/h1-5,8,13,19,25H,6-7,9-12,14-18H2,(H,31,34)(H,35,36).
What are the key properties of 2-[[2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetyl]amino]acetic acid?
2-[[2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetyl]amino]acetic acid has a molecular weight of 524.59 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetyl]amino]acetic acid is sourced from PubChem (CID 58138118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).