6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen

C36H50N6O4 — CID 160514296

IUPAC6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen
SMILESNCCCC(=O)CCc1ccnc2[nH]ccc12.O=C(CCCNC(=O)OCc1ccccc1)CCc1ccnc2[nH]ccc12.[2H]C.[2H]C.[H][H]
InChIInChI=1S/C21H23N3O3.C13H17N3O.2CH4.H2/c25-18(9-8-17-10-13-22-20-19(17)11-14-23-20)7-4-12-24-21(26)27-15-16-5-2-1-3-6-16;14-7-1-2-11(17)4-3-10-5-8-15-13-12(10)6-9-16-13;;;/h1-3,5-6,10-11,13-14H,4,7-9,12,15H2,(H,22,23)(H,24,26);5-6,8-9H,1-4,7,14H2,(H,15,16);2*1H4;1H/i;;2*1D;
InChIKeyQTLFTBKRCLWMAI-ZGIORALXSA-N
MW632.85 g/mol
LogP7.09
Rot. Bonds15

About 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen

6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen (PubChem CID 160514296) has the molecular formula C36H50N6O4 and a molecular weight of 632.85 g/mol. Its IUPAC name is 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen.

Molecular Properties

Compound Name6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen
PubChem CID160514296
Molecular FormulaC36H50N6O4
Molecular Weight632.85 g/mol
Exact Mass632.40
IUPAC Name6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen
SMILESNCCCC(=O)CCc1ccnc2[nH]ccc12.O=C(CCCNC(=O)OCc1ccccc1)CCc1ccnc2[nH]ccc12.[2H]C.[2H]C.[H][H]
InChIInChI=1S/C21H23N3O3.C13H17N3O.2CH4.H2/c25-18(9-8-17-10-13-22-20-19(17)11-14-23-20)7-4-12-24-21(26)27-15-16-5-2-1-3-6-16;14-7-1-2-11(17)4-3-10-5-8-15-13-12(10)6-9-16-13;;;/h1-3,5-6,10-11,13-14H,4,7-9,12,15H2,(H,22,23)(H,24,26);5-6,8-9H,1-4,7,14H2,(H,15,16);2*1H4;1H/i;;2*1D;
InChIKeyQTLFTBKRCLWMAI-ZGIORALXSA-N
XLogP7.09
TPSA155.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen with MolForge

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Related Compounds

Methyl 3-(3-(pyridin-3-YL)-1H-pyrrolo[2,3-B]pyridin-5-YL)benzoate
CID 163196395
methyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate
CID 166628201
(3-fluorophenyl) methyl N-[3-[3-(2-oxobutanoylamino) phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300346
(3-fluorophenyl) methyl N-[3-[3-(2-oxopropanoylamino) phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300347
(3-fluorophenyl) methyl N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300496
(3-fluorophenyl) methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300634
benzyl N-[3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300638
benzyl N-[3-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300786
[1-[(3-bromo-4,5-dihydroisoxazol-5-ylmethyl)carbamoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]carbamic acid benzyl ester
CID 11620297
benzyl N-[3-[3-(2-oxobutanoyl-amino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86299905
benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl) amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300053
benzyl N-[3-[3-[(3-methyl-2-oxopentanoyl) amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300200

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen?
The IUPAC name of 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen (CID 160514296) is 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen.
What is the SMILES notation for 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen?
The canonical SMILES for 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen is NCCCC(=O)CCc1ccnc2[nH]ccc12.O=C(CCCNC(=O)OCc1ccccc1)CCc1ccnc2[nH]ccc12.[2H]C.[2H]C.[H][H].
What is the InChIKey of 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen?
The InChIKey is QTLFTBKRCLWMAI-ZGIORALXSA-N. The full InChI is InChI=1S/C21H23N3O3.C13H17N3O.2CH4.H2/c25-18(9-8-17-10-13-22-20-19(17)11-14-23-20)7-4-12-24-21(26)27-15-16-5-2-1-3-6-16;14-7-1-2-11(17)4-3-10-5-8-15-13-12(10)6-9-16-13;;;/h1-3,5-6,10-11,13-14H,4,7-9,12,15H2,(H,22,23)(H,24,26);5-6,8-9H,1-4,7,14H2,(H,15,16);2*1H4;1H/i;;2*1D;.
What are the key properties of 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen?
6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen has a molecular weight of 632.85 g/mol, XLogP of 7.09, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen is sourced from PubChem (CID 160514296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).