tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C39H50N6O6 — CID 160884328

IUPACtert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)N1CC=C(c2cn(C(=O)OC(C)(C)C)c3ncccc23)CC1
InChIInChI=1S/C22H29N3O4.C17H21N3O2/c1-21(2,3)28-19(26)24-12-9-15(10-13-24)17-14-25(20(27)29-22(4,5)6)18-16(17)8-7-11-23-18;1-17(2,3)22-16(21)20-9-6-12(7-10-20)14-11-19-15-13(14)5-4-8-18-15/h7-9,11,14H,10,12-13H2,1-6H3;4-6,8,11H,7,9-10H2,1-3H3,(H,18,19)
InChIKeySNKZVUBSAUNFJL-UHFFFAOYSA-N
MW698.87 g/mol
LogP8.43
Rot. Bonds2

About tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 160884328) has the molecular formula C39H50N6O6 and a molecular weight of 698.87 g/mol. Its IUPAC name is tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID160884328
Molecular FormulaC39H50N6O6
Molecular Weight698.87 g/mol
Exact Mass698.38
IUPAC Nametert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)N1CC=C(c2cn(C(=O)OC(C)(C)C)c3ncccc23)CC1
InChIInChI=1S/C22H29N3O4.C17H21N3O2/c1-21(2,3)28-19(26)24-12-9-15(10-13-24)17-14-25(20(27)29-22(4,5)6)18-16(17)8-7-11-23-18;1-17(2,3)22-16(21)20-9-6-12(7-10-20)14-11-19-15-13(14)5-4-8-18-15/h7-9,11,14H,10,12-13H2,1-6H3;4-6,8,11H,7,9-10H2,1-3H3,(H,18,19)
InChIKeySNKZVUBSAUNFJL-UHFFFAOYSA-N
XLogP8.43
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

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(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide
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(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide
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(E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
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CID 12037446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 160884328) is tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)N1CC=C(c2cn(C(=O)OC(C)(C)C)c3ncccc23)CC1.
What is the InChIKey of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SNKZVUBSAUNFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4.C17H21N3O2/c1-21(2,3)28-19(26)24-12-9-15(10-13-24)17-14-25(20(27)29-22(4,5)6)18-16(17)8-7-11-23-18;1-17(2,3)22-16(21)20-9-6-12(7-10-20)14-11-19-15-13(14)5-4-8-18-15/h7-9,11,14H,10,12-13H2,1-6H3;4-6,8,11H,7,9-10H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 698.87 g/mol, XLogP of 8.43, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 160884328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).