N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide

C44H51N5O8S — CID 78005451

IUPACN,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cn(CCOCCO)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C44H51N5O8S/c1-3-5-19-47(20-6-4-2)44(54)40-29-48(21-23-57-24-22-50)41(45-40)38-18-16-34(42(52)46-58(55,56)37-17-15-31-11-7-8-13-33(31)26-37)27-39(38)43(53)49-28-35-14-10-9-12-32(35)25-36(49)30-51/h7-18,26-27,29,36,50-51H,3-6,19-25,28,30H2,1-2H3,(H,46,52)
InChIKeyYHVDPAYKOJWNBF-UHFFFAOYSA-N
MW809.99 g/mol
LogP5.43
Rot. Bonds18

About N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide

N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide (PubChem CID 78005451) has the molecular formula C44H51N5O8S and a molecular weight of 809.99 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide
PubChem CID78005451
Molecular FormulaC44H51N5O8S
Molecular Weight809.99 g/mol
Exact Mass809.35
IUPAC NameN,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cn(CCOCCO)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C44H51N5O8S/c1-3-5-19-47(20-6-4-2)44(54)40-29-48(21-23-57-24-22-50)41(45-40)38-18-16-34(42(52)46-58(55,56)37-17-15-31-11-7-8-13-33(31)26-37)27-39(38)43(53)49-28-35-14-10-9-12-32(35)25-36(49)30-51/h7-18,26-27,29,36,50-51H,3-6,19-25,28,30H2,1-2H3,(H,46,52)
InChIKeyYHVDPAYKOJWNBF-UHFFFAOYSA-N
XLogP5.43
TPSA171.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.99
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide (CID 78005451) is N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide is CCCCN(CCCC)C(=O)c1cn(CCOCCO)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide?
The InChIKey is YHVDPAYKOJWNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N5O8S/c1-3-5-19-47(20-6-4-2)44(54)40-29-48(21-23-57-24-22-50)41(45-40)38-18-16-34(42(52)46-58(55,56)37-17-15-31-11-7-8-13-33(31)26-37)27-39(38)43(53)49-28-35-14-10-9-12-32(35)25-36(49)30-51/h7-18,26-27,29,36,50-51H,3-6,19-25,28,30H2,1-2H3,(H,46,52).
What are the key properties of N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide?
N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide has a molecular weight of 809.99 g/mol, XLogP of 5.43, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 78005451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).