tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C34H42N6O4 — CID 158858687

IUPACtert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(c2c[nH]c3cnccc23)CCC1.CC(C)(C)OC(=O)N1CCC=C(c2c[nH]c3cnccc23)C1
InChIInChI=1S/2C17H21N3O2/c2*1-17(2,3)22-16(21)20-8-4-5-12(11-20)14-9-19-15-10-18-7-6-13(14)15/h6-7,9-11,19H,4-5,8H2,1-3H3;5-7,9-10,19H,4,8,11H2,1-3H3
InChIKeyJAJPZZGXDSGEBQ-UHFFFAOYSA-N
MW598.75 g/mol
LogP7.52
Rot. Bonds2

About tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 158858687) has the molecular formula C34H42N6O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID158858687
Molecular FormulaC34H42N6O4
Molecular Weight598.75 g/mol
Exact Mass598.33
IUPAC Nametert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(c2c[nH]c3cnccc23)CCC1.CC(C)(C)OC(=O)N1CCC=C(c2c[nH]c3cnccc23)C1
InChIInChI=1S/2C17H21N3O2/c2*1-17(2,3)22-16(21)20-8-4-5-12(11-20)14-9-19-15-10-18-7-6-13(14)15/h6-7,9-11,19H,4-5,8H2,1-3H3;5-7,9-10,19H,4,8,11H2,1-3H3
InChIKeyJAJPZZGXDSGEBQ-UHFFFAOYSA-N
XLogP7.52
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 158858687) is tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=C(c2c[nH]c3cnccc23)CCC1.CC(C)(C)OC(=O)N1CCC=C(c2c[nH]c3cnccc23)C1.
What is the InChIKey of tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JAJPZZGXDSGEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H21N3O2/c2*1-17(2,3)22-16(21)20-8-4-5-12(11-20)14-9-19-15-10-18-7-6-13(14)15/h6-7,9-11,19H,4-5,8H2,1-3H3;5-7,9-10,19H,4,8,11H2,1-3H3.
What are the key properties of tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 598.75 g/mol, XLogP of 7.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 158858687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).