1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

About 1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 137330783) has the molecular formula C37H49N5O3Si and a molecular weight of 639.92 g/mol. Its IUPAC name is 1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name	1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
PubChem CID	137330783
Molecular Formula	C37H49N5O3Si
Molecular Weight	639.92 g/mol
Exact Mass	639.36
IUPAC Name	1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
SMILES	CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N[SiH2]Cc3ccccc3)cc2C(O)N2Cc3ccccc3CC2CO)n1
InChI	InChI=1S/C37H49N5O3Si/c1-4-6-19-40(20-7-5-2)37(45)34-21-27(3)42(38-34)35-18-17-31(39-46-26-28-13-9-8-10-14-28)23-33(35)36(44)41-24-30-16-12-11-15-29(30)22-32(41)25-43/h8-18,21,23,32,36,39,43-44H,4-7,19-20,22,24-26,46H2,1-3H3
InChIKey	DXALLPVAKJWFEW-UHFFFAOYSA-N
XLogP	5.33
TPSA	93.86 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	15
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.92
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 137330783) is 1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N[SiH2]Cc3ccccc3)cc2C(O)N2Cc3ccccc3CC2CO)n1.

What is the InChIKey of 1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

The InChIKey is DXALLPVAKJWFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O3Si/c1-4-6-19-40(20-7-5-2)37(45)34-21-27(3)42(38-34)35-18-17-31(39-46-26-28-13-9-8-10-14-28)23-33(35)36(44)41-24-30-16-12-11-15-29(30)22-32(41)25-43/h8-18,21,23,32,36,39,43-44H,4-7,19-20,22,24-26,46H2,1-3H3.

What are the key properties of 1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 639.92 g/mol, XLogP of 5.33, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(benzylsilylamino)-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 137330783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).