ethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate

C38H42N6O5 — CID 78005484

IUPACethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate
SMILESCCCCc1c(-c2ccc(C(=O)OC(C)(C)C)cc2C(=O)N2Cc3ccccc3CC2CN=[N+]=[N-])c(C(=O)OCC)nn1-c1ccccc1
InChIInChI=1S/C38H42N6O5/c1-6-8-18-32-33(34(37(47)48-7-2)41-44(32)28-16-10-9-11-17-28)30-20-19-26(36(46)49-38(3,4)5)22-31(30)35(45)43-24-27-15-13-12-14-25(27)21-29(43)23-40-42-39/h9-17,19-20,22,29H,6-8,18,21,23-24H2,1-5H3
InChIKeyBPRQTSZVSKQHKT-UHFFFAOYSA-N
MW662.79 g/mol
LogP7.89
Rot. Bonds11

About ethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate

ethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate (PubChem CID 78005484) has the molecular formula C38H42N6O5 and a molecular weight of 662.79 g/mol. Its IUPAC name is ethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate
PubChem CID78005484
Molecular FormulaC38H42N6O5
Molecular Weight662.79 g/mol
Exact Mass662.32
IUPAC Nameethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate
SMILESCCCCc1c(-c2ccc(C(=O)OC(C)(C)C)cc2C(=O)N2Cc3ccccc3CC2CN=[N+]=[N-])c(C(=O)OCC)nn1-c1ccccc1
InChIInChI=1S/C38H42N6O5/c1-6-8-18-32-33(34(37(47)48-7-2)41-44(32)28-16-10-9-11-17-28)30-20-19-26(36(46)49-38(3,4)5)22-31(30)35(45)43-24-27-15-13-12-14-25(27)21-29(43)23-40-42-39/h9-17,19-20,22,29H,6-8,18,21,23-24H2,1-5H3
InChIKeyBPRQTSZVSKQHKT-UHFFFAOYSA-N
XLogP7.89
TPSA139.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate (CID 78005484) is ethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate is CCCCc1c(-c2ccc(C(=O)OC(C)(C)C)cc2C(=O)N2Cc3ccccc3CC2CN=[N+]=[N-])c(C(=O)OCC)nn1-c1ccccc1.
What is the InChIKey of ethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate?
The InChIKey is BPRQTSZVSKQHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O5/c1-6-8-18-32-33(34(37(47)48-7-2)41-44(32)28-16-10-9-11-17-28)30-20-19-26(36(46)49-38(3,4)5)22-31(30)35(45)43-24-27-15-13-12-14-25(27)21-29(43)23-40-42-39/h9-17,19-20,22,29H,6-8,18,21,23-24H2,1-5H3.
What are the key properties of ethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate?
ethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate has a molecular weight of 662.79 g/mol, XLogP of 7.89, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 78005484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).