(2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C28H35N5O3 — CID 168973013

IUPAC(2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5)c3)CN(C(=O)N3CC(C)OCC3C)CC4)cc12
InChIInChI=1S/C28H35N5O3/c1-17-11-30-27-23(17)10-22(12-31-27)21-8-20-4-6-32(28(34)33-13-19(3)36-15-18(33)2)14-25(20)24(9-21)26-16-35-7-5-29-26/h8-12,18-19,26,29H,4-7,13-16H2,1-3H3,(H,30,31)/t18?,19?,26-/m0/s1
InChIKeyPWTXZRNQLBFWCQ-CPHAMLGRSA-N
MW489.62 g/mol
LogP3.79
Rot. Bonds2

About (2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 168973013) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is (2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID168973013
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name(2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5)c3)CN(C(=O)N3CC(C)OCC3C)CC4)cc12
InChIInChI=1S/C28H35N5O3/c1-17-11-30-27-23(17)10-22(12-31-27)21-8-20-4-6-32(28(34)33-13-19(3)36-15-18(33)2)14-25(20)24(9-21)26-16-35-7-5-29-26/h8-12,18-19,26,29H,4-7,13-16H2,1-3H3,(H,30,31)/t18?,19?,26-/m0/s1
InChIKeyPWTXZRNQLBFWCQ-CPHAMLGRSA-N
XLogP3.79
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-3-methoxypyrrolidin-1-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 168972961
[(3S)-3-methylmorpholin-4-yl]-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170012784
(4-methoxy-2,2-dimethylpyrrolidin-1-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 168973266
[(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 164912880
[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone
CID 170021509
(3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine
CID 170022165
[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 170012582
[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-hydroxycyclopropyl)methanone
CID 168973188
[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone
CID 170022507
tert-butyl (3R)-3-[2-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 168972955
[(3S)-3-fluoropyrrolidin-1-yl]-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170012775
[6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 170023824

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 168973013) is (2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5)c3)CN(C(=O)N3CC(C)OCC3C)CC4)cc12.
What is the InChIKey of (2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is PWTXZRNQLBFWCQ-CPHAMLGRSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-17-11-30-27-23(17)10-22(12-31-27)21-8-20-4-6-32(28(34)33-13-19(3)36-15-18(33)2)14-25(20)24(9-21)26-16-35-7-5-29-26/h8-12,18-19,26,29H,4-7,13-16H2,1-3H3,(H,30,31)/t18?,19?,26-/m0/s1.
What are the key properties of (2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 489.62 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 168973013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).