(1-methylpyrrolo[2,3-b]pyridin-5-yl) 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

C47H49N7O5 — CID 121453698

IUPAC(1-methylpyrrolo[2,3-b]pyridin-5-yl) 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
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2cnc4c(ccn4C)c2)CC3)n1C
InChIInChI=1S/C47H49N7O5/c1-31-40(45(55)51(4)37-12-6-5-7-13-37)26-43(50(31)3)41-24-33-15-17-53(47(57)59-39-23-34-14-16-49(2)44(34)48-27-39)28-36(33)25-42(41)46(56)54-29-35-11-9-8-10-32(35)22-38(54)30-52-18-20-58-21-19-52/h5-14,16,23-27,38H,15,17-22,28-30H2,1-4H3/t38-/m0/s1
InChIKeyZRQLTOMAFUXMFN-LHEWISCISA-N
MW791.95 g/mol
LogP6.62
Rot. Bonds7

About (1-methylpyrrolo[2,3-b]pyridin-5-yl) 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

(1-methylpyrrolo[2,3-b]pyridin-5-yl) 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 121453698) has the molecular formula C47H49N7O5 and a molecular weight of 791.95 g/mol. Its IUPAC name is (1-methylpyrrolo[2,3-b]pyridin-5-yl) 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(1-methylpyrrolo[2,3-b]pyridin-5-yl) 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 CID121453698
Molecular FormulaC47H49N7O5
Molecular Weight791.95 g/mol
Exact Mass791.38
IUPAC Name(1-methylpyrrolo[2,3-b]pyridin-5-yl) 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
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2cnc4c(ccn4C)c2)CC3)n1C
InChIInChI=1S/C47H49N7O5/c1-31-40(45(55)51(4)37-12-6-5-7-13-37)26-43(50(31)3)41-24-33-15-17-53(47(57)59-39-23-34-14-16-49(2)44(34)48-27-39)28-36(33)25-42(41)46(56)54-29-35-11-9-8-10-32(35)22-38(54)30-52-18-20-58-21-19-52/h5-14,16,23-27,38H,15,17-22,28-30H2,1-4H3/t38-/m0/s1
InChIKeyZRQLTOMAFUXMFN-LHEWISCISA-N
XLogP6.62
TPSA105.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.95
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1-methylpyrrolo[2,3-b]pyridin-5-yl) 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

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 (1-methylpyrrolo[2,3-b]pyridin-5-yl) 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 (1-methylpyrrolo[2,3-b]pyridin-5-yl) 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 121453698) is (1-methylpyrrolo[2,3-b]pyridin-5-yl) 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 (1-methylpyrrolo[2,3-b]pyridin-5-yl) 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 (1-methylpyrrolo[2,3-b]pyridin-5-yl) 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 Cc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2cnc4c(ccn4C)c2)CC3)n1C.
What is the InChIKey of (1-methylpyrrolo[2,3-b]pyridin-5-yl) 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 ZRQLTOMAFUXMFN-LHEWISCISA-N. The full InChI is InChI=1S/C47H49N7O5/c1-31-40(45(55)51(4)37-12-6-5-7-13-37)26-43(50(31)3)41-24-33-15-17-53(47(57)59-39-23-34-14-16-49(2)44(34)48-27-39)28-36(33)25-42(41)46(56)54-29-35-11-9-8-10-32(35)22-38(54)30-52-18-20-58-21-19-52/h5-14,16,23-27,38H,15,17-22,28-30H2,1-4H3/t38-/m0/s1.
What are the key properties of (1-methylpyrrolo[2,3-b]pyridin-5-yl) 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?
(1-methylpyrrolo[2,3-b]pyridin-5-yl) 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 791.95 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolo[2,3-b]pyridin-5-yl) 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 121453698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).