1H-pyrrolo[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

C46H47N7O5 — CID 121453238

IUPAC1H-pyrrolo[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)Oc2cnc4[nH]ccc4c2)CC3)n1C
InChIInChI=1S/C46H47N7O5/c1-30-39(44(54)50(3)36-11-5-4-6-12-36)25-42(49(30)2)40-23-32-14-16-52(46(56)58-38-22-33-13-15-47-43(33)48-26-38)27-35(32)24-41(40)45(55)53-28-34-10-8-7-9-31(34)21-37(53)29-51-17-19-57-20-18-51/h4-13,15,22-26,37H,14,16-21,27-29H2,1-3H3,(H,47,48)/t37-/m0/s1
InChIKeySLMKFESPOFHRJD-QNGWXLTQSA-N
MW777.93 g/mol
LogP6.61
Rot. Bonds7

About 1H-pyrrolo[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

1H-pyrrolo[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 121453238) has the molecular formula C46H47N7O5 and a molecular weight of 777.93 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-[(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-[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 CID121453238
Molecular FormulaC46H47N7O5
Molecular Weight777.93 g/mol
Exact Mass777.36
IUPAC Name1H-pyrrolo[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)Oc2cnc4[nH]ccc4c2)CC3)n1C
InChIInChI=1S/C46H47N7O5/c1-30-39(44(54)50(3)36-11-5-4-6-12-36)25-42(49(30)2)40-23-32-14-16-52(46(56)58-38-22-33-13-15-47-43(33)48-26-38)27-35(32)24-41(40)45(55)53-28-34-10-8-7-9-31(34)21-37(53)29-51-17-19-57-20-18-51/h4-13,15,22-26,37H,14,16-21,27-29H2,1-3H3,(H,47,48)/t37-/m0/s1
InChIKeySLMKFESPOFHRJD-QNGWXLTQSA-N
XLogP6.61
TPSA116.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.93
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1H-pyrrolo[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

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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-[(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-[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 121453238) is 1H-pyrrolo[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 1H-pyrrolo[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 1H-pyrrolo[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)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-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SLMKFESPOFHRJD-QNGWXLTQSA-N. The full InChI is InChI=1S/C46H47N7O5/c1-30-39(44(54)50(3)36-11-5-4-6-12-36)25-42(49(30)2)40-23-32-14-16-52(46(56)58-38-22-33-13-15-47-43(33)48-26-38)27-35(32)24-41(40)45(55)53-28-34-10-8-7-9-31(34)21-37(53)29-51-17-19-57-20-18-51/h4-13,15,22-26,37H,14,16-21,27-29H2,1-3H3,(H,47,48)/t37-/m0/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-[(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-[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 777.93 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).