1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C46H47N7O6 — CID 121453904

IUPAC1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-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)NCc2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2cnc4[nH]ccc4c2)CC3)n1C
InChIInChI=1S/C46H47N7O6/c1-29-39(44(55)49-24-30-7-9-37(54)10-8-30)23-42(50(29)2)40-21-32-12-14-52(46(57)59-38-20-33-11-13-47-43(33)48-25-38)26-35(32)22-41(40)45(56)53-27-34-6-4-3-5-31(34)19-36(53)28-51-15-17-58-18-16-51/h3-11,13,20-23,25,36,54H,12,14-19,24,26-28H2,1-2H3,(H,47,48)(H,49,55)/t36-/m0/s1
InChIKeyDQKCQQJIRDMOED-BHVANESWSA-N
MW793.93 g/mol
LogP5.97
Rot. Bonds8

About 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-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-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453904) has the molecular formula C46H47N7O6 and a molecular weight of 793.93 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-[(3S)-3-(morpholin-4-ylmethyl)-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-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121453904
Molecular FormulaC46H47N7O6
Molecular Weight793.93 g/mol
Exact Mass793.36
IUPAC Name1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-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)NCc2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2cnc4[nH]ccc4c2)CC3)n1C
InChIInChI=1S/C46H47N7O6/c1-29-39(44(55)49-24-30-7-9-37(54)10-8-30)23-42(50(29)2)40-21-32-12-14-52(46(57)59-38-20-33-11-13-47-43(33)48-25-38)26-35(32)22-41(40)45(56)53-27-34-6-4-3-5-31(34)19-36(53)28-51-15-17-58-18-16-51/h3-11,13,20-23,25,36,54H,12,14-19,24,26-28H2,1-2H3,(H,47,48)(H,49,55)/t36-/m0/s1
InChIKeyDQKCQQJIRDMOED-BHVANESWSA-N
XLogP5.97
TPSA145.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.93
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-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 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-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 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453904) is 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-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 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-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 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-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)NCc2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)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-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DQKCQQJIRDMOED-BHVANESWSA-N. The full InChI is InChI=1S/C46H47N7O6/c1-29-39(44(55)49-24-30-7-9-37(54)10-8-30)23-42(50(29)2)40-21-32-12-14-52(46(57)59-38-20-33-11-13-47-43(33)48-25-38)26-35(32)22-41(40)45(56)53-27-34-6-4-3-5-31(34)19-36(53)28-51-15-17-58-18-16-51/h3-11,13,20-23,25,36,54H,12,14-19,24,26-28H2,1-2H3,(H,47,48)(H,49,55)/t36-/m0/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-[(3S)-3-(morpholin-4-ylmethyl)-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-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 793.93 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).