[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

C44H45N5O5 — CID 121453821

IUPAC[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
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccccc2C(=O)N(C)C)CC3)n1C
InChIInChI=1S/C44H45N5O5/c1-28-22-30-14-10-11-15-32(30)27-49(28)43(52)38-24-33-26-48(44(53)54-40-19-13-12-18-35(40)41(50)45(3)4)21-20-31(33)23-37(38)39-25-36(29(2)46(39)5)42(51)47(6)34-16-8-7-9-17-34/h7-19,23-25,28H,20-22,26-27H2,1-6H3/t28-/m1/s1
InChIKeyZDMMUBQRFILXST-MUUNZHRXSA-N
MW723.87 g/mol
LogP7.12
Rot. Bonds6

About [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

[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 (PubChem CID 121453821) has the molecular formula C44H45N5O5 and a molecular weight of 723.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID121453821
Molecular FormulaC44H45N5O5
Molecular Weight723.87 g/mol
Exact Mass723.34
IUPAC Name[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
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccccc2C(=O)N(C)C)CC3)n1C
InChIInChI=1S/C44H45N5O5/c1-28-22-30-14-10-11-15-32(30)27-49(28)43(52)38-24-33-26-48(44(53)54-40-19-13-12-18-35(40)41(50)45(3)4)21-20-31(33)23-37(38)39-25-36(29(2)46(39)5)42(51)47(6)34-16-8-7-9-17-34/h7-19,23-25,28H,20-22,26-27H2,1-6H3/t28-/m1/s1
InChIKeyZDMMUBQRFILXST-MUUNZHRXSA-N
XLogP7.12
TPSA95.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.87
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccccc2C(=O)N(C)C)CC3)n1C.
What is the InChIKey of [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?
The InChIKey is ZDMMUBQRFILXST-MUUNZHRXSA-N. The full InChI is InChI=1S/C44H45N5O5/c1-28-22-30-14-10-11-15-32(30)27-49(28)43(52)38-24-33-26-48(44(53)54-40-19-13-12-18-35(40)41(50)45(3)4)21-20-31(33)23-37(38)39-25-36(29(2)46(39)5)42(51)47(6)34-16-8-7-9-17-34/h7-19,23-25,28H,20-22,26-27H2,1-6H3/t28-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 723.87 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 121453821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).