2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid

C26H30FN3O5 — CID 70793710

IUPAC2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid
SMILESC[C@H]1C[C@@H](CC(=O)O)CC[C@H]1OC(=O)N1CCc2cc(NC(=O)Nc3ccccc3F)ccc2C1
InChIInChI=1S/C26H30FN3O5/c1-16-12-17(13-24(31)32)6-9-23(16)35-26(34)30-11-10-18-14-20(8-7-19(18)15-30)28-25(33)29-22-5-3-2-4-21(22)27/h2-5,7-8,14,16-17,23H,6,9-13,15H2,1H3,(H,31,32)(H2,28,29,33)/t16-,17-,23+/m0/s1
InChIKeyFYAQYIWRSLVUND-HKARXFIJSA-N
MW483.54 g/mol
LogP5.24
Rot. Bonds5

About 2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid

2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid (PubChem CID 70793710) has the molecular formula C26H30FN3O5 and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid
PubChem CID70793710
Molecular FormulaC26H30FN3O5
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid
SMILESC[C@H]1C[C@@H](CC(=O)O)CC[C@H]1OC(=O)N1CCc2cc(NC(=O)Nc3ccccc3F)ccc2C1
InChIInChI=1S/C26H30FN3O5/c1-16-12-17(13-24(31)32)6-9-23(16)35-26(34)30-11-10-18-14-20(8-7-19(18)15-30)28-25(33)29-22-5-3-2-4-21(22)27/h2-5,7-8,14,16-17,23H,6,9-13,15H2,1H3,(H,31,32)(H2,28,29,33)/t16-,17-,23+/m0/s1
InChIKeyFYAQYIWRSLVUND-HKARXFIJSA-N
XLogP5.24
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid (CID 70793710) is 2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid is C[C@H]1C[C@@H](CC(=O)O)CC[C@H]1OC(=O)N1CCc2cc(NC(=O)Nc3ccccc3F)ccc2C1.
What is the InChIKey of 2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid?
The InChIKey is FYAQYIWRSLVUND-HKARXFIJSA-N. The full InChI is InChI=1S/C26H30FN3O5/c1-16-12-17(13-24(31)32)6-9-23(16)35-26(34)30-11-10-18-14-20(8-7-19(18)15-30)28-25(33)29-22-5-3-2-4-21(22)27/h2-5,7-8,14,16-17,23H,6,9-13,15H2,1H3,(H,31,32)(H2,28,29,33)/t16-,17-,23+/m0/s1.
What are the key properties of 2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid?
2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid has a molecular weight of 483.54 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid is sourced from PubChem (CID 70793710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).