[4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C46H60N6O4 — CID 121453618

IUPAC[4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccc(NCCN(C)C)cc2)CC3)n(C)c1C
InChIInChI=1S/C46H60N6O4/c1-8-10-22-50(23-11-9-2)44(53)40-29-43(49(7)33(40)4)41-27-35-20-24-51(46(55)56-39-18-16-38(17-19-39)47-21-25-48(5)6)30-37(35)28-42(41)45(54)52-31-36-15-13-12-14-34(36)26-32(52)3/h12-19,27-29,32,47H,8-11,20-26,30-31H2,1-7H3/t32-/m1/s1
InChIKeyFFCXEQWTPYXAQR-JGCGQSQUSA-N
MW761.02 g/mol
LogP8.16
Rot. Bonds14

About [4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

[4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453618) has the molecular formula C46H60N6O4 and a molecular weight of 761.02 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121453618
Molecular FormulaC46H60N6O4
Molecular Weight761.02 g/mol
Exact Mass760.47
IUPAC Name[4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccc(NCCN(C)C)cc2)CC3)n(C)c1C
InChIInChI=1S/C46H60N6O4/c1-8-10-22-50(23-11-9-2)44(53)40-29-43(49(7)33(40)4)41-27-35-20-24-51(46(55)56-39-18-16-38(17-19-39)47-21-25-48(5)6)30-37(35)28-42(41)45(54)52-31-36-15-13-12-14-34(36)26-32(52)3/h12-19,27-29,32,47H,8-11,20-26,30-31H2,1-7H3/t32-/m1/s1
InChIKeyFFCXEQWTPYXAQR-JGCGQSQUSA-N
XLogP8.16
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.02
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

[4-[(dimethylamino)methyl]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453711
N,N-dibutyl-5-[2-[2-[3-[2-(dimethylamino)ethylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide
CID 121453971
(4-methylphenyl) 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453614
5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide
CID 121453706
N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[3-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
CID 121453659
phenyl 6-[4-(dibutylcarbamoyl)-1-(2-hydroxyethyl)-5-methylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453380
[2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 140830837
phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453939
[2-(dimethylcarbamoyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453821
N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide
CID 121453512
[2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453532
phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453356

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453618) is [4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccc(NCCN(C)C)cc2)CC3)n(C)c1C.
What is the InChIKey of [4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FFCXEQWTPYXAQR-JGCGQSQUSA-N. The full InChI is InChI=1S/C46H60N6O4/c1-8-10-22-50(23-11-9-2)44(53)40-29-43(49(7)33(40)4)41-27-35-20-24-51(46(55)56-39-18-16-38(17-19-39)47-21-25-48(5)6)30-37(35)28-42(41)45(54)52-31-36-15-13-12-14-34(36)26-32(52)3/h12-19,27-29,32,47H,8-11,20-26,30-31H2,1-7H3/t32-/m1/s1.
What are the key properties of [4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 761.02 g/mol, XLogP of 8.16, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethylamino]phenyl] 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).