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

C34H43ClN4O6 — CID 71617712

IUPACethyl 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(OCC(=O)OCC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIInChI=1S/C34H43ClN4O6/c1-5-8-16-37(17-9-6-2)34(43)32-31(35)23(4)39(36-32)29-15-14-27(45-22-30(41)44-7-3)19-28(29)33(42)38-20-25-13-11-10-12-24(25)18-26(38)21-40/h10-15,19,26,40H,5-9,16-18,20-22H2,1-4H3/t26-/m0/s1
InChIKeyILCRNTNBCOUILY-SANMLTNESA-N
MW639.19 g/mol
LogP5.38
Rot. Bonds14

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

ethyl 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate (PubChem CID 71617712) has the molecular formula C34H43ClN4O6 and a molecular weight of 639.19 g/mol. Its IUPAC name is ethyl 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate
PubChem CID71617712
Molecular FormulaC34H43ClN4O6
Molecular Weight639.19 g/mol
Exact Mass638.29
IUPAC Nameethyl 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(OCC(=O)OCC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIInChI=1S/C34H43ClN4O6/c1-5-8-16-37(17-9-6-2)34(43)32-31(35)23(4)39(36-32)29-15-14-27(45-22-30(41)44-7-3)19-28(29)33(42)38-20-25-13-11-10-12-24(25)18-26(38)21-40/h10-15,19,26,40H,5-9,16-18,20-22H2,1-4H3/t26-/m0/s1
InChIKeyILCRNTNBCOUILY-SANMLTNESA-N
XLogP5.38
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.19
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate (CID 71617712) is ethyl 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate is CCCCN(CCCC)C(=O)c1nn(-c2ccc(OCC(=O)OCC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl.
What is the InChIKey of ethyl 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate?
The InChIKey is ILCRNTNBCOUILY-SANMLTNESA-N. The full InChI is InChI=1S/C34H43ClN4O6/c1-5-8-16-37(17-9-6-2)34(43)32-31(35)23(4)39(36-32)29-15-14-27(45-22-30(41)44-7-3)19-28(29)33(42)38-20-25-13-11-10-12-24(25)18-26(38)21-40/h10-15,19,26,40H,5-9,16-18,20-22H2,1-4H3/t26-/m0/s1.
What are the key properties of ethyl 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate?
ethyl 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate has a molecular weight of 639.19 g/mol, XLogP of 5.38, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate is sourced from PubChem (CID 71617712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).