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

C26H29ClN2O5 — CID 58138214

IUPAC2-[4-[6-[3-(6-chloro-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccc(Cl)nc4)ccc3C2)CC1
InChIInChI=1S/C26H29ClN2O5/c27-24-8-4-19(15-28-24)13-22(30)12-18-1-5-21-16-29(10-9-20(21)11-18)26(33)34-23-6-2-17(3-7-23)14-25(31)32/h1,4-5,8,11,15,17,23H,2-3,6-7,9-10,12-14,16H2,(H,31,32)
InChIKeyZKULBRNQQQPMMJ-UHFFFAOYSA-N
MW484.98 g/mol
LogP4.62
Rot. Bonds7

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

2-[4-[6-[3-(6-chloro-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (PubChem CID 58138214) has the molecular formula C26H29ClN2O5 and a molecular weight of 484.98 g/mol. Its IUPAC name is 2-[4-[6-[3-(6-chloro-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[3-(6-chloro-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
PubChem CID58138214
Molecular FormulaC26H29ClN2O5
Molecular Weight484.98 g/mol
Exact Mass484.18
IUPAC Name2-[4-[6-[3-(6-chloro-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccc(Cl)nc4)ccc3C2)CC1
InChIInChI=1S/C26H29ClN2O5/c27-24-8-4-19(15-28-24)13-22(30)12-18-1-5-21-16-29(10-9-20(21)11-18)26(33)34-23-6-2-17(3-7-23)14-25(31)32/h1,4-5,8,11,15,17,23H,2-3,6-7,9-10,12-14,16H2,(H,31,32)
InChIKeyZKULBRNQQQPMMJ-UHFFFAOYSA-N
XLogP4.62
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-(6-chloro-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[6-[3-(6-chloro-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (CID 58138214) is 2-[4-[6-[3-(6-chloro-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[3-(6-chloro-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[6-[3-(6-chloro-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccc(Cl)nc4)ccc3C2)CC1.
What is the InChIKey of 2-[4-[6-[3-(6-chloro-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The InChIKey is ZKULBRNQQQPMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5/c27-24-8-4-19(15-28-24)13-22(30)12-18-1-5-21-16-29(10-9-20(21)11-18)26(33)34-23-6-2-17(3-7-23)14-25(31)32/h1,4-5,8,11,15,17,23H,2-3,6-7,9-10,12-14,16H2,(H,31,32).
What are the key properties of 2-[4-[6-[3-(6-chloro-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
2-[4-[6-[3-(6-chloro-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid has a molecular weight of 484.98 g/mol, XLogP of 4.62, 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-(6-chloro-3-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 58138214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).