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

C39H46N4O6 — CID 71617596

IUPACbenzyl 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)OCc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H46N4O6/c1-4-6-19-41(20-7-5-2)39(47)35-21-28(3)43(40-35)36-23-33(48-27-37(45)49-26-29-13-9-8-10-14-29)17-18-34(36)38(46)42-24-31-16-12-11-15-30(31)22-32(42)25-44/h8-18,21,23,32,44H,4-7,19-20,22,24-27H2,1-3H3/t32-/m0/s1
InChIKeyGGTLGSOYIPGFKZ-YTTGMZPUSA-N
MW666.82 g/mol
LogP5.90
Rot. Bonds15

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

benzyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate (PubChem CID 71617596) has the molecular formula C39H46N4O6 and a molecular weight of 666.82 g/mol. Its IUPAC name is benzyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate
PubChem CID71617596
Molecular FormulaC39H46N4O6
Molecular Weight666.82 g/mol
Exact Mass666.34
IUPAC Namebenzyl 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)OCc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H46N4O6/c1-4-6-19-41(20-7-5-2)39(47)35-21-28(3)43(40-35)36-23-33(48-27-37(45)49-26-29-13-9-8-10-14-29)17-18-34(36)38(46)42-24-31-16-12-11-15-30(31)22-32(42)25-44/h8-18,21,23,32,44H,4-7,19-20,22,24-27H2,1-3H3/t32-/m0/s1
InChIKeyGGTLGSOYIPGFKZ-YTTGMZPUSA-N
XLogP5.90
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 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 benzyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate (CID 71617596) is benzyl 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 benzyl 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 benzyl 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)OCc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of benzyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate?
The InChIKey is GGTLGSOYIPGFKZ-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H46N4O6/c1-4-6-19-41(20-7-5-2)39(47)35-21-28(3)43(40-35)36-23-33(48-27-37(45)49-26-29-13-9-8-10-14-29)17-18-34(36)38(46)42-24-31-16-12-11-15-30(31)22-32(42)25-44/h8-18,21,23,32,44H,4-7,19-20,22,24-27H2,1-3H3/t32-/m0/s1.
What are the key properties of benzyl 2-[3-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-4-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetate?
benzyl 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 666.82 g/mol, XLogP of 5.90, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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 71617596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).