tert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

C31H38N4O4 — CID 175915767

IUPACtert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)OC(C)(C)C)c3)CCN=C4)cc12
InChIInChI=1S/C31H38N4O4/c1-19-18-35(29(37)39-31(5,6)7)27-24(19)15-21(17-33-27)20-13-22-16-32-11-10-23(22)25(14-20)26-9-8-12-34(26)28(36)38-30(2,3)4/h13-18,26H,8-12H2,1-7H3/t26-/m0/s1
InChIKeyRFTWSVGSGMASFA-SANMLTNESA-N
MW530.67 g/mol
LogP6.84
Rot. Bonds2

About tert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 175915767) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is tert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID175915767
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Nametert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)OC(C)(C)C)c3)CCN=C4)cc12
InChIInChI=1S/C31H38N4O4/c1-19-18-35(29(37)39-31(5,6)7)27-24(19)15-21(17-33-27)20-13-22-16-32-11-10-23(22)25(14-20)26-9-8-12-34(26)28(36)38-30(2,3)4/h13-18,26H,8-12H2,1-7H3/t26-/m0/s1
InChIKeyRFTWSVGSGMASFA-SANMLTNESA-N
XLogP6.84
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Related Compounds

7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175819924
tert-butyl (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-5-yl]pyrrolidine-1-carboxylate
CID 164913197
tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate
CID 164912874
tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 164913145
(3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylic acid
CID 174160685
tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate
CID 164913167
tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164912691
tert-butyl 2-(6-amino-4-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542790
tert-butyl (2S)-2-[2-[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164912634
tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164912611
tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate
CID 171606749
tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 73013576

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 175915767) is tert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is Cc1cn(C(=O)OC(C)(C)C)c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)OC(C)(C)C)c3)CCN=C4)cc12.
What is the InChIKey of tert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is RFTWSVGSGMASFA-SANMLTNESA-N. The full InChI is InChI=1S/C31H38N4O4/c1-19-18-35(29(37)39-31(5,6)7)27-24(19)15-21(17-33-27)20-13-22-16-32-11-10-23(22)25(14-20)26-9-8-12-34(26)28(36)38-30(2,3)4/h13-18,26H,8-12H2,1-7H3/t26-/m0/s1.
What are the key properties of tert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydroisoquinolin-7-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 175915767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).