1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C46H58N6O4 — CID 154627573

IUPAC1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(-c2ccccc2C2c3cc(C(=O)N4Cc5ccccc5C[C@H]4CN4CCOCC4)ccc3CCN2C(N)=O)n(C)c1C
InChIInChI=1S/C46H58N6O4/c1-5-7-20-50(21-8-6-2)45(54)40-29-42(48(4)32(40)3)38-15-11-12-16-39(38)43-41-28-35(18-17-33(41)19-22-51(43)46(47)55)44(53)52-30-36-14-10-9-13-34(36)27-37(52)31-49-23-25-56-26-24-49/h9-18,28-29,37,43H,5-8,19-27,30-31H2,1-4H3,(H2,47,55)/t37-,43?/m0/s1
InChIKeyOOUUBABHSYAHKB-AMNDPQNWSA-N
MW759.01 g/mol
LogP6.97
Rot. Bonds12

About 1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 154627573) has the molecular formula C46H58N6O4 and a molecular weight of 759.01 g/mol. Its IUPAC name is 1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID154627573
Molecular FormulaC46H58N6O4
Molecular Weight759.01 g/mol
Exact Mass758.45
IUPAC Name1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(-c2ccccc2C2c3cc(C(=O)N4Cc5ccccc5C[C@H]4CN4CCOCC4)ccc3CCN2C(N)=O)n(C)c1C
InChIInChI=1S/C46H58N6O4/c1-5-7-20-50(21-8-6-2)45(54)40-29-42(48(4)32(40)3)38-15-11-12-16-39(38)43-41-28-35(18-17-33(41)19-22-51(43)46(47)55)44(53)52-30-36-14-10-9-13-34(36)27-37(52)31-49-23-25-56-26-24-49/h9-18,28-29,37,43H,5-8,19-27,30-31H2,1-4H3,(H2,47,55)/t37-,43?/m0/s1
InChIKeyOOUUBABHSYAHKB-AMNDPQNWSA-N
XLogP6.97
TPSA104.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.01
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

N,N-dibutyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide
CID 121453713
(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
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
6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175232509
N-butyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
CID 121453322
1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide
CID 121453988
6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175232619
N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
CID 112500344
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-hydroxyphenyl) 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453234
4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate
CID 170204443
[2-(dimethylamino)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453384

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 154627573) is 1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCCCN(CCCC)C(=O)c1cc(-c2ccccc2C2c3cc(C(=O)N4Cc5ccccc5C[C@H]4CN4CCOCC4)ccc3CCN2C(N)=O)n(C)c1C.
What is the InChIKey of 1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is OOUUBABHSYAHKB-AMNDPQNWSA-N. The full InChI is InChI=1S/C46H58N6O4/c1-5-7-20-50(21-8-6-2)45(54)40-29-42(48(4)32(40)3)38-15-11-12-16-39(38)43-41-28-35(18-17-33(41)19-22-51(43)46(47)55)44(53)52-30-36-14-10-9-13-34(36)27-37(52)31-49-23-25-56-26-24-49/h9-18,28-29,37,43H,5-8,19-27,30-31H2,1-4H3,(H2,47,55)/t37-,43?/m0/s1.
What are the key properties of 1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 759.01 g/mol, XLogP of 6.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]phenyl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 154627573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).