1H-pyrrolo[2,3-b]pyridin-5-yl 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

C42H40N6O4 — CID 121453243

IUPAC1H-pyrrolo[2,3-b]pyridin-5-yl 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)Oc2cnc4[nH]ccc4c2)CC3)n1C
InChIInChI=1S/C42H40N6O4/c1-26-18-28-10-8-9-11-31(28)25-48(26)41(50)37-21-32-24-47(42(51)52-34-19-30-14-16-43-39(30)44-23-34)17-15-29(32)20-36(37)38-22-35(27(2)45(38)3)40(49)46(4)33-12-6-5-7-13-33/h5-14,16,19-23,26H,15,17-18,24-25H2,1-4H3,(H,43,44)/t26-/m1/s1
InChIKeyHGINQEGAWLUJEW-AREMUKBSSA-N
MW692.82 g/mol
LogP7.30
Rot. Bonds5

About 1H-pyrrolo[2,3-b]pyridin-5-yl 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

1H-pyrrolo[2,3-b]pyridin-5-yl 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 121453243) has the molecular formula C42H40N6O4 and a molecular weight of 692.82 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridin-5-yl 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 Name1H-pyrrolo[2,3-b]pyridin-5-yl 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 CID121453243
Molecular FormulaC42H40N6O4
Molecular Weight692.82 g/mol
Exact Mass692.31
IUPAC Name1H-pyrrolo[2,3-b]pyridin-5-yl 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)Oc2cnc4[nH]ccc4c2)CC3)n1C
InChIInChI=1S/C42H40N6O4/c1-26-18-28-10-8-9-11-31(28)25-48(26)41(50)37-21-32-24-47(42(51)52-34-19-30-14-16-43-39(30)44-23-34)17-15-29(32)20-36(37)38-22-35(27(2)45(38)3)40(49)46(4)33-12-6-5-7-13-33/h5-14,16,19-23,26H,15,17-18,24-25H2,1-4H3,(H,43,44)/t26-/m1/s1
InChIKeyHGINQEGAWLUJEW-AREMUKBSSA-N
XLogP7.30
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1H-pyrrolo[2,3-b]pyridin-5-yl 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 1H-pyrrolo[2,3-b]pyridin-5-yl 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 1H-pyrrolo[2,3-b]pyridin-5-yl 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 121453243) is 1H-pyrrolo[2,3-b]pyridin-5-yl 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 1H-pyrrolo[2,3-b]pyridin-5-yl 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 1H-pyrrolo[2,3-b]pyridin-5-yl 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)Oc2cnc4[nH]ccc4c2)CC3)n1C.
What is the InChIKey of 1H-pyrrolo[2,3-b]pyridin-5-yl 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 HGINQEGAWLUJEW-AREMUKBSSA-N. The full InChI is InChI=1S/C42H40N6O4/c1-26-18-28-10-8-9-11-31(28)25-48(26)41(50)37-21-32-24-47(42(51)52-34-19-30-14-16-43-39(30)44-23-34)17-15-29(32)20-36(37)38-22-35(27(2)45(38)3)40(49)46(4)33-12-6-5-7-13-33/h5-14,16,19-23,26H,15,17-18,24-25H2,1-4H3,(H,43,44)/t26-/m1/s1.
What are the key properties of 1H-pyrrolo[2,3-b]pyridin-5-yl 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?
1H-pyrrolo[2,3-b]pyridin-5-yl 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 692.82 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridin-5-yl 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 121453243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).