2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid

C32H40N4O6 — CID 71582403

IUPAC2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(OCC(=O)O)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C32H40N4O6/c1-4-6-14-34(15-7-5-2)32(41)28-16-22(3)36(33-28)29-18-26(42-21-30(38)39)12-13-27(29)31(40)35-19-24-11-9-8-10-23(24)17-25(35)20-37/h8-13,16,18,25,37H,4-7,14-15,17,19-21H2,1-3H3,(H,38,39)/t25-/m0/s1
InChIKeyZWKQHCMAWLUDQZ-VWLOTQADSA-N
MW576.69 g/mol
LogP4.25
Rot. Bonds13

About 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid

2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid (PubChem CID 71582403) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid
PubChem CID71582403
Molecular FormulaC32H40N4O6
Molecular Weight576.69 g/mol
Exact Mass576.29
IUPAC Name2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(OCC(=O)O)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C32H40N4O6/c1-4-6-14-34(15-7-5-2)32(41)28-16-22(3)36(33-28)29-18-26(42-21-30(38)39)12-13-27(29)31(40)35-19-24-11-9-8-10-23(24)17-25(35)20-37/h8-13,16,18,25,37H,4-7,14-15,17,19-21H2,1-3H3,(H,38,39)/t25-/m0/s1
InChIKeyZWKQHCMAWLUDQZ-VWLOTQADSA-N
XLogP4.25
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid (CID 71582403) is 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid is CCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(OCC(=O)O)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid?
The InChIKey is ZWKQHCMAWLUDQZ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H40N4O6/c1-4-6-14-34(15-7-5-2)32(41)28-16-22(3)36(33-28)29-18-26(42-21-30(38)39)12-13-27(29)31(40)35-19-24-11-9-8-10-23(24)17-25(35)20-37/h8-13,16,18,25,37H,4-7,14-15,17,19-21H2,1-3H3,(H,38,39)/t25-/m0/s1.
What are the key properties of 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid?
2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid has a molecular weight of 576.69 g/mol, XLogP of 4.25, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 71582403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).