1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

C42H45N5O6 — CID 78132794

IUPAC1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3Oc4cc5ccccc5cc4O3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C42H45N5O6/c1-4-6-18-45(19-7-5-2)41(51)35-20-27(3)47(44-35)36-17-16-32(24-34(36)40(50)46-25-31-15-11-10-12-28(31)21-33(46)26-48)43-39(49)42-52-37-22-29-13-8-9-14-30(29)23-38(37)53-42/h8-17,20,22-24,33,42,48H,4-7,18-19,21,25-26H2,1-3H3,(H,43,49)
InChIKeyCIZNXPUPMXKVRF-UHFFFAOYSA-N
MW715.85 g/mol
LogP6.67
Rot. Bonds12

About 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 78132794) has the molecular formula C42H45N5O6 and a molecular weight of 715.85 g/mol. Its IUPAC name is 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
PubChem CID78132794
Molecular FormulaC42H45N5O6
Molecular Weight715.85 g/mol
Exact Mass715.34
IUPAC Name1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3Oc4cc5ccccc5cc4O3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C42H45N5O6/c1-4-6-18-45(19-7-5-2)41(51)35-20-27(3)47(44-35)36-17-16-32(24-34(36)40(50)46-25-31-15-11-10-12-28(31)21-33(46)26-48)43-39(49)42-52-37-22-29-13-8-9-14-30(29)23-38(37)53-42/h8-17,20,22-24,33,42,48H,4-7,18-19,21,25-26H2,1-3H3,(H,43,49)
InChIKeyCIZNXPUPMXKVRF-UHFFFAOYSA-N
XLogP6.67
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.85
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 78132794) is 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3Oc4cc5ccccc5cc4O3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The InChIKey is CIZNXPUPMXKVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N5O6/c1-4-6-18-45(19-7-5-2)41(51)35-20-27(3)47(44-35)36-17-16-32(24-34(36)40(50)46-25-31-15-11-10-12-28(31)21-33(46)26-48)43-39(49)42-52-37-22-29-13-8-9-14-30(29)23-38(37)53-42/h8-17,20,22-24,33,42,48H,4-7,18-19,21,25-26H2,1-3H3,(H,43,49).
What are the key properties of 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 715.85 g/mol, XLogP of 6.67, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78132794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).