N,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide

C42H50N4O3 — CID 121454068

IUPACN,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2CCc4ccccc4C2)CN(C(=O)Cc2ccccc2)CC3)n(C)c1C
InChIInChI=1S/C42H50N4O3/c1-5-7-20-44(21-8-6-2)41(48)36-27-39(43(4)30(36)3)37-25-33-19-22-45(40(47)24-31-14-10-9-11-15-31)29-35(33)26-38(37)42(49)46-23-18-32-16-12-13-17-34(32)28-46/h9-17,25-27H,5-8,18-24,28-29H2,1-4H3
InChIKeyDFPNJOHDBVVWGJ-UHFFFAOYSA-N
MW658.89 g/mol
LogP7.37
Rot. Bonds11

About N,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide

N,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 121454068) has the molecular formula C42H50N4O3 and a molecular weight of 658.89 g/mol. Its IUPAC name is N,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide
PubChem CID121454068
Molecular FormulaC42H50N4O3
Molecular Weight658.89 g/mol
Exact Mass658.39
IUPAC NameN,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2CCc4ccccc4C2)CN(C(=O)Cc2ccccc2)CC3)n(C)c1C
InChIInChI=1S/C42H50N4O3/c1-5-7-20-44(21-8-6-2)41(48)36-27-39(43(4)30(36)3)37-25-33-19-22-45(40(47)24-31-14-10-9-11-15-31)29-35(33)26-38(37)42(49)46-23-18-32-16-12-13-17-34(32)28-46/h9-17,25-27H,5-8,18-24,28-29H2,1-4H3
InChIKeyDFPNJOHDBVVWGJ-UHFFFAOYSA-N
XLogP7.37
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of N,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide (CID 121454068) is N,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2CCc4ccccc4C2)CN(C(=O)Cc2ccccc2)CC3)n(C)c1C.
What is the InChIKey of N,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is DFPNJOHDBVVWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4O3/c1-5-7-20-44(21-8-6-2)41(48)36-27-39(43(4)30(36)3)37-25-33-19-22-45(40(47)24-31-14-10-9-11-15-31)29-35(33)26-38(37)42(49)46-23-18-32-16-12-13-17-34(32)28-46/h9-17,25-27H,5-8,18-24,28-29H2,1-4H3.
What are the key properties of N,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide?
N,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 658.89 g/mol, XLogP of 7.37, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-5-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 121454068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).