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

C41H43N5O6 — CID 123139790

IUPAC1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-(3-hydroxy-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)N2Cc3ccccc3CC2O)n1
InChIInChI=1S/C41H43N5O6/c1-4-6-18-44(19-7-5-2)40(50)33-20-26(3)46(43-33)34-17-16-31(24-32(34)39(49)45-25-30-15-11-10-14-29(30)23-37(45)47)42-38(48)41-51-35-21-27-12-8-9-13-28(27)22-36(35)52-41/h8-17,20-22,24,37,41,47H,4-7,18-19,23,25H2,1-3H3,(H,42,48)
InChIKeyMOVMPUDHSXUCIO-UHFFFAOYSA-N
MW701.82 g/mol
LogP6.63
Rot. Bonds11

About 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-(3-hydroxy-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-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 123139790) has the molecular formula C41H43N5O6 and a molecular weight of 701.82 g/mol. Its IUPAC name is 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-(3-hydroxy-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-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
PubChem CID123139790
Molecular FormulaC41H43N5O6
Molecular Weight701.82 g/mol
Exact Mass701.32
IUPAC Name1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-(3-hydroxy-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)N2Cc3ccccc3CC2O)n1
InChIInChI=1S/C41H43N5O6/c1-4-6-18-44(19-7-5-2)40(50)33-20-26(3)46(43-33)34-17-16-31(24-32(34)39(49)45-25-30-15-11-10-14-29(30)23-37(45)47)42-38(48)41-51-35-21-27-12-8-9-13-28(27)22-36(35)52-41/h8-17,20-22,24,37,41,47H,4-7,18-19,23,25H2,1-3H3,(H,42,48)
InChIKeyMOVMPUDHSXUCIO-UHFFFAOYSA-N
XLogP6.63
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.82
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-(3-hydroxy-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-hydroxy-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-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 123139790) is 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-(3-hydroxy-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-hydroxy-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-hydroxy-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)N2Cc3ccccc3CC2O)n1.
What is the InChIKey of 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The InChIKey is MOVMPUDHSXUCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N5O6/c1-4-6-18-44(19-7-5-2)40(50)33-20-26(3)46(43-33)34-17-16-31(24-32(34)39(49)45-25-30-15-11-10-14-29(30)23-37(45)47)42-38(48)41-51-35-21-27-12-8-9-13-28(27)22-36(35)52-41/h8-17,20-22,24,37,41,47H,4-7,18-19,23,25H2,1-3H3,(H,42,48).
What are the key properties of 1-[4-(benzo[f][1,3]benzodioxole-2-carbonylamino)-2-(3-hydroxy-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-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 701.82 g/mol, XLogP of 6.63, 11 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-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123139790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).