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

C34H44N4O6 — CID 71617595

IUPACethyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(OCC(=O)OCC)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C34H44N4O6/c1-5-8-16-36(17-9-6-2)34(42)30-18-24(4)38(35-30)31-20-28(44-23-32(40)43-7-3)14-15-29(31)33(41)37-21-26-13-11-10-12-25(26)19-27(37)22-39/h10-15,18,20,27,39H,5-9,16-17,19,21-23H2,1-4H3/t27-/m0/s1
InChIKeyHKNVHULTBMPLTI-MHZLTWQESA-N
MW604.75 g/mol
LogP4.72
Rot. Bonds14

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

ethyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate (PubChem CID 71617595) has the molecular formula C34H44N4O6 and a molecular weight of 604.75 g/mol. Its IUPAC name is ethyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate
PubChem CID71617595
Molecular FormulaC34H44N4O6
Molecular Weight604.75 g/mol
Exact Mass604.33
IUPAC Nameethyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(OCC(=O)OCC)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C34H44N4O6/c1-5-8-16-36(17-9-6-2)34(42)30-18-24(4)38(35-30)31-20-28(44-23-32(40)43-7-3)14-15-29(31)33(41)37-21-26-13-11-10-12-25(26)19-27(37)22-39/h10-15,18,20,27,39H,5-9,16-17,19,21-23H2,1-4H3/t27-/m0/s1
InChIKeyHKNVHULTBMPLTI-MHZLTWQESA-N
XLogP4.72
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate (CID 71617595) is ethyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(OCC(=O)OCC)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of ethyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate?
The InChIKey is HKNVHULTBMPLTI-MHZLTWQESA-N. The full InChI is InChI=1S/C34H44N4O6/c1-5-8-16-36(17-9-6-2)34(42)30-18-24(4)38(35-30)31-20-28(44-23-32(40)43-7-3)14-15-29(31)33(41)37-21-26-13-11-10-12-25(26)19-27(37)22-39/h10-15,18,20,27,39H,5-9,16-17,19,21-23H2,1-4H3/t27-/m0/s1.
What are the key properties of ethyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate?
ethyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate has a molecular weight of 604.75 g/mol, XLogP of 4.72, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate is sourced from PubChem (CID 71617595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).