5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine

C27H40N4 — CID 176703070

IUPAC5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine
SMILESCCC(C)(C)c1cnc2c(c1)CN(C)C(C)C2.Cn1ccc2cc(C(C)(C)C)cnc21
InChIInChI=1S/C15H24N2.C12H16N2/c1-6-15(3,4)13-8-12-10-17(5)11(2)7-14(12)16-9-13;1-12(2,3)10-7-9-5-6-14(4)11(9)13-8-10/h8-9,11H,6-7,10H2,1-5H3;5-8H,1-4H3
InChIKeyGTCVBLNGOQLCCT-UHFFFAOYSA-N
MW420.65 g/mol
LogP6.02
Rot. Bonds2

About 5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine

5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine (PubChem CID 176703070) has the molecular formula C27H40N4 and a molecular weight of 420.65 g/mol. Its IUPAC name is 5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine.

Molecular Properties

Compound Name5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine
PubChem CID176703070
Molecular FormulaC27H40N4
Molecular Weight420.65 g/mol
Exact Mass420.33
IUPAC Name5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine
SMILESCCC(C)(C)c1cnc2c(c1)CN(C)C(C)C2.Cn1ccc2cc(C(C)(C)C)cnc21
InChIInChI=1S/C15H24N2.C12H16N2/c1-6-15(3,4)13-8-12-10-17(5)11(2)7-14(12)16-9-13;1-12(2,3)10-7-9-5-6-14(4)11(9)13-8-10/h8-9,11H,6-7,10H2,1-5H3;5-8H,1-4H3
InChIKeyGTCVBLNGOQLCCT-UHFFFAOYSA-N
XLogP6.02
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.65
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine?
The IUPAC name of 5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine (CID 176703070) is 5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine.
What is the SMILES notation for 5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine?
The canonical SMILES for 5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine is CCC(C)(C)c1cnc2c(c1)CN(C)C(C)C2.Cn1ccc2cc(C(C)(C)C)cnc21.
What is the InChIKey of 5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine?
The InChIKey is GTCVBLNGOQLCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2.C12H16N2/c1-6-15(3,4)13-8-12-10-17(5)11(2)7-14(12)16-9-13;1-12(2,3)10-7-9-5-6-14(4)11(9)13-8-10/h8-9,11H,6-7,10H2,1-5H3;5-8H,1-4H3.
What are the key properties of 5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine?
5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine has a molecular weight of 420.65 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine is sourced from PubChem (CID 176703070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).