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

C42H40N6O5 — CID 121453538

IUPAC1H-pyrrolo[2,3-b]pyridin-5-yl 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
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2cnc4[nH]ccc4c2)CC3)n1C
InChIInChI=1S/C42H40N6O5/c1-25-17-27-7-5-6-8-30(27)24-48(25)41(51)37-20-31-23-47(42(52)53-34-18-29-13-15-43-39(29)44-22-34)16-14-28(31)19-36(37)38-21-35(26(2)45(38)3)40(50)46(4)32-9-11-33(49)12-10-32/h5-13,15,18-22,25,49H,14,16-17,23-24H2,1-4H3,(H,43,44)/t25-/m1/s1
InChIKeyVQFQYKASWJWOAT-RUZDIDTESA-N
MW708.82 g/mol
LogP7.00
Rot. Bonds5

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

1H-pyrrolo[2,3-b]pyridin-5-yl 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 (PubChem CID 121453538) has the molecular formula C42H40N6O5 and a molecular weight of 708.82 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridin-5-yl 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.

Molecular Properties

Compound Name1H-pyrrolo[2,3-b]pyridin-5-yl 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
PubChem CID121453538
Molecular FormulaC42H40N6O5
Molecular Weight708.82 g/mol
Exact Mass708.31
IUPAC Name1H-pyrrolo[2,3-b]pyridin-5-yl 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
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2cnc4[nH]ccc4c2)CC3)n1C
InChIInChI=1S/C42H40N6O5/c1-25-17-27-7-5-6-8-30(27)24-48(25)41(51)37-20-31-23-47(42(52)53-34-18-29-13-15-43-39(29)44-22-34)16-14-28(31)19-36(37)38-21-35(26(2)45(38)3)40(50)46(4)32-9-11-33(49)12-10-32/h5-13,15,18-22,25,49H,14,16-17,23-24H2,1-4H3,(H,43,44)/t25-/m1/s1
InChIKeyVQFQYKASWJWOAT-RUZDIDTESA-N
XLogP7.00
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridin-5-yl 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?
The IUPAC name of 1H-pyrrolo[2,3-b]pyridin-5-yl 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 121453538) is 1H-pyrrolo[2,3-b]pyridin-5-yl 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.
What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridin-5-yl 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?
The canonical SMILES for 1H-pyrrolo[2,3-b]pyridin-5-yl 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 is Cc1c(C(=O)N(C)c2ccc(O)cc2)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-[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?
The InChIKey is VQFQYKASWJWOAT-RUZDIDTESA-N. The full InChI is InChI=1S/C42H40N6O5/c1-25-17-27-7-5-6-8-30(27)24-48(25)41(51)37-20-31-23-47(42(52)53-34-18-29-13-15-43-39(29)44-22-34)16-14-28(31)19-36(37)38-21-35(26(2)45(38)3)40(50)46(4)32-9-11-33(49)12-10-32/h5-13,15,18-22,25,49H,14,16-17,23-24H2,1-4H3,(H,43,44)/t25-/m1/s1.
What are the key properties of 1H-pyrrolo[2,3-b]pyridin-5-yl 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?
1H-pyrrolo[2,3-b]pyridin-5-yl 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 has a molecular weight of 708.82 g/mol, XLogP of 7.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridin-5-yl 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 is sourced from PubChem (CID 121453538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).