tert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride

C35H57Cl3N6O4 — CID 160876862

IUPACtert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride
SMILESCN(CCCC(=O)CCc1ccnc2[nH]ccc12)C(=O)OC(C)(C)C.CNCCCC(=O)CCc1ccnc2[nH]ccc12.Cl.Cl.Cl.[2H]C.[2H]C
InChIInChI=1S/C19H27N3O3.C14H19N3O.2CH4.3ClH/c1-19(2,3)25-18(24)22(4)13-5-6-15(23)8-7-14-9-11-20-17-16(14)10-12-21-17;1-15-8-2-3-12(18)5-4-11-6-9-16-14-13(11)7-10-17-14;;;;;/h9-12H,5-8,13H2,1-4H3,(H,20,21);6-7,9-10,15H,2-5,8H2,1H3,(H,16,17);2*1H4;3*1H/i;;2*1D;;;
InChIKeyNBYILGKJJVXWKR-FGILLYPBSA-N
MW734.25 g/mol
LogP8.31
Rot. Bonds14

About tert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride

tert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride (PubChem CID 160876862) has the molecular formula C35H57Cl3N6O4 and a molecular weight of 734.25 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride
PubChem CID160876862
Molecular FormulaC35H57Cl3N6O4
Molecular Weight734.25 g/mol
Exact Mass732.36
IUPAC Nametert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride
SMILESCN(CCCC(=O)CCc1ccnc2[nH]ccc12)C(=O)OC(C)(C)C.CNCCCC(=O)CCc1ccnc2[nH]ccc12.Cl.Cl.Cl.[2H]C.[2H]C
InChIInChI=1S/C19H27N3O3.C14H19N3O.2CH4.3ClH/c1-19(2,3)25-18(24)22(4)13-5-6-15(23)8-7-14-9-11-20-17-16(14)10-12-21-17;1-15-8-2-3-12(18)5-4-11-6-9-16-14-13(11)7-10-17-14;;;;;/h9-12H,5-8,13H2,1-4H3,(H,20,21);6-7,9-10,15H,2-5,8H2,1H3,(H,16,17);2*1H4;3*1H/i;;2*1D;;;
InChIKeyNBYILGKJJVXWKR-FGILLYPBSA-N
XLogP8.31
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.25
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride?
The IUPAC name of tert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride (CID 160876862) is tert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride.
What is the SMILES notation for tert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride?
The canonical SMILES for tert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride is CN(CCCC(=O)CCc1ccnc2[nH]ccc12)C(=O)OC(C)(C)C.CNCCCC(=O)CCc1ccnc2[nH]ccc12.Cl.Cl.Cl.[2H]C.[2H]C.
What is the InChIKey of tert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride?
The InChIKey is NBYILGKJJVXWKR-FGILLYPBSA-N. The full InChI is InChI=1S/C19H27N3O3.C14H19N3O.2CH4.3ClH/c1-19(2,3)25-18(24)22(4)13-5-6-15(23)8-7-14-9-11-20-17-16(14)10-12-21-17;1-15-8-2-3-12(18)5-4-11-6-9-16-14-13(11)7-10-17-14;;;;;/h9-12H,5-8,13H2,1-4H3,(H,20,21);6-7,9-10,15H,2-5,8H2,1H3,(H,16,17);2*1H4;3*1H/i;;2*1D;;;.
What are the key properties of tert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride?
tert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride has a molecular weight of 734.25 g/mol, XLogP of 8.31, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;trihydrochloride is sourced from PubChem (CID 160876862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).