[3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid

C21H25N7O3 — CID 68761254

IUPAC[3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid
SMILESO=C(O)NCCC(=O)N1CCN(c2ccnc3[nH]cc(NCc4cccnc4)c23)CC1
InChIInChI=1S/C21H25N7O3/c29-18(4-7-24-21(30)31)28-10-8-27(9-11-28)17-3-6-23-20-19(17)16(14-26-20)25-13-15-2-1-5-22-12-15/h1-3,5-6,12,14,24-25H,4,7-11,13H2,(H,23,26)(H,30,31)
InChIKeyZPILYCMGKLZDBS-UHFFFAOYSA-N
MW423.48 g/mol
LogP1.88
Rot. Bonds7

About [3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid

[3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid (PubChem CID 68761254) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is [3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid.

Molecular Properties

Compound Name[3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid
PubChem CID68761254
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name[3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid
SMILESO=C(O)NCCC(=O)N1CCN(c2ccnc3[nH]cc(NCc4cccnc4)c23)CC1
InChIInChI=1S/C21H25N7O3/c29-18(4-7-24-21(30)31)28-10-8-27(9-11-28)17-3-6-23-20-19(17)16(14-26-20)25-13-15-2-1-5-22-12-15/h1-3,5-6,12,14,24-25H,4,7-11,13H2,(H,23,26)(H,30,31)
InChIKeyZPILYCMGKLZDBS-UHFFFAOYSA-N
XLogP1.88
TPSA126.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate
CID 68764076
(4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
CID 109307181
1-(4-ethylpiperazin-1-yl)-3-(pyridin-3-ylmethylamino)propan-1-one
CID 109017464
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(pyridin-3-ylmethyl)butanamide
CID 71704556
1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
3-oxo-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylpropanamide
CID 108941959
tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67080983
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(pyridin-3-ylmethyl)propanamide
CID 108947620
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959
[4-(2-fluorophenyl)piperazin-1-yl]-[5-(pyridin-3-ylmethylamino)-2-pyridinyl]methanone
CID 109191334
3-piperazin-1-yl-N-(pyridin-3-ylmethyl)propanamide
CID 28807813
4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108620

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid?
The IUPAC name of [3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid (CID 68761254) is [3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid.
What is the SMILES notation for [3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid?
The canonical SMILES for [3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid is O=C(O)NCCC(=O)N1CCN(c2ccnc3[nH]cc(NCc4cccnc4)c23)CC1.
What is the InChIKey of [3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid?
The InChIKey is ZPILYCMGKLZDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c29-18(4-7-24-21(30)31)28-10-8-27(9-11-28)17-3-6-23-20-19(17)16(14-26-20)25-13-15-2-1-5-22-12-15/h1-3,5-6,12,14,24-25H,4,7-11,13H2,(H,23,26)(H,30,31).
What are the key properties of [3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid?
[3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid has a molecular weight of 423.48 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid is sourced from PubChem (CID 68761254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).