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

C27H32N2O5 — CID 58138199

IUPAC2-[4-[6-[3-(5-methyl-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESCc1cncc(CC(=O)Cc2ccc3c(c2)CCN(C(=O)OC2CCC(CC(=O)O)CC2)C3)c1
InChIInChI=1S/C27H32N2O5/c1-18-10-21(16-28-15-18)13-24(30)12-20-2-5-23-17-29(9-8-22(23)11-20)27(33)34-25-6-3-19(4-7-25)14-26(31)32/h2,5,10-11,15-16,19,25H,3-4,6-9,12-14,17H2,1H3,(H,31,32)
InChIKeySKTIRPPJQNDLMX-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.27
Rot. Bonds7

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

2-[4-[6-[3-(5-methyl-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (PubChem CID 58138199) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[4-[6-[3-(5-methyl-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[3-(5-methyl-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
PubChem CID58138199
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name2-[4-[6-[3-(5-methyl-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESCc1cncc(CC(=O)Cc2ccc3c(c2)CCN(C(=O)OC2CCC(CC(=O)O)CC2)C3)c1
InChIInChI=1S/C27H32N2O5/c1-18-10-21(16-28-15-18)13-24(30)12-20-2-5-23-17-29(9-8-22(23)11-20)27(33)34-25-6-3-19(4-7-25)14-26(31)32/h2,5,10-11,15-16,19,25H,3-4,6-9,12-14,17H2,1H3,(H,31,32)
InChIKeySKTIRPPJQNDLMX-UHFFFAOYSA-N
XLogP4.27
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.27
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-(5-methyl-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[6-[3-(5-methyl-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (CID 58138199) is 2-[4-[6-[3-(5-methyl-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[3-(5-methyl-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[6-[3-(5-methyl-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is Cc1cncc(CC(=O)Cc2ccc3c(c2)CCN(C(=O)OC2CCC(CC(=O)O)CC2)C3)c1.
What is the InChIKey of 2-[4-[6-[3-(5-methyl-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The InChIKey is SKTIRPPJQNDLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-18-10-21(16-28-15-18)13-24(30)12-20-2-5-23-17-29(9-8-22(23)11-20)27(33)34-25-6-3-19(4-7-25)14-26(31)32/h2,5,10-11,15-16,19,25H,3-4,6-9,12-14,17H2,1H3,(H,31,32).
What are the key properties of 2-[4-[6-[3-(5-methyl-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
2-[4-[6-[3-(5-methyl-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid has a molecular weight of 464.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3-(5-methyl-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 58138199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).