(2-acetamidophenyl) 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

C47H50N6O6 — CID 121453501

IUPAC(2-acetamidophenyl) 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
SMILESCC(=O)Nc1ccccc1OC(=O)N1CCc2cc(-c3cc(C(=O)N(C)c4ccccc4)c(C)n3C)c(C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)cc2C1
InChIInChI=1S/C47H50N6O6/c1-31-39(45(55)50(4)37-14-6-5-7-15-37)27-43(49(31)3)40-25-34-18-19-52(47(57)59-44-17-11-10-16-42(44)48-32(2)54)28-36(34)26-41(40)46(56)53-29-35-13-9-8-12-33(35)24-38(53)30-51-20-22-58-23-21-51/h5-17,25-27,38H,18-24,28-30H2,1-4H3,(H,48,54)/t38-/m0/s1
InChIKeyMOFYMUZKRUGCEH-LHEWISCISA-N
MW794.95 g/mol
LogP6.69
Rot. Bonds8

About (2-acetamidophenyl) 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

(2-acetamidophenyl) 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 (PubChem CID 121453501) has the molecular formula C47H50N6O6 and a molecular weight of 794.95 g/mol. Its IUPAC name is (2-acetamidophenyl) 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.

Molecular Properties

Compound Name(2-acetamidophenyl) 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
PubChem CID121453501
Molecular FormulaC47H50N6O6
Molecular Weight794.95 g/mol
Exact Mass794.38
IUPAC Name(2-acetamidophenyl) 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
SMILESCC(=O)Nc1ccccc1OC(=O)N1CCc2cc(-c3cc(C(=O)N(C)c4ccccc4)c(C)n3C)c(C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)cc2C1
InChIInChI=1S/C47H50N6O6/c1-31-39(45(55)50(4)37-14-6-5-7-15-37)27-43(49(31)3)40-25-34-18-19-52(47(57)59-44-17-11-10-16-42(44)48-32(2)54)28-36(34)26-41(40)46(56)53-29-35-13-9-8-12-33(35)24-38(53)30-51-20-22-58-23-21-51/h5-17,25-27,38H,18-24,28-30H2,1-4H3,(H,48,54)/t38-/m0/s1
InChIKeyMOFYMUZKRUGCEH-LHEWISCISA-N
XLogP6.69
TPSA116.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2-acetamidophenyl) 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl) 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?
The IUPAC name of (2-acetamidophenyl) 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 121453501) is (2-acetamidophenyl) 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.
What is the SMILES notation for (2-acetamidophenyl) 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?
The canonical SMILES for (2-acetamidophenyl) 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 is CC(=O)Nc1ccccc1OC(=O)N1CCc2cc(-c3cc(C(=O)N(C)c4ccccc4)c(C)n3C)c(C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)cc2C1.
What is the InChIKey of (2-acetamidophenyl) 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?
The InChIKey is MOFYMUZKRUGCEH-LHEWISCISA-N. The full InChI is InChI=1S/C47H50N6O6/c1-31-39(45(55)50(4)37-14-6-5-7-15-37)27-43(49(31)3)40-25-34-18-19-52(47(57)59-44-17-11-10-16-42(44)48-32(2)54)28-36(34)26-41(40)46(56)53-29-35-13-9-8-12-33(35)24-38(53)30-51-20-22-58-23-21-51/h5-17,25-27,38H,18-24,28-30H2,1-4H3,(H,48,54)/t38-/m0/s1.
What are the key properties of (2-acetamidophenyl) 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?
(2-acetamidophenyl) 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 has a molecular weight of 794.95 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl) 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 is sourced from PubChem (CID 121453501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).