N-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide

C23H26N6O2 — CID 45268384

IUPACN-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
SMILESO=C1NCCc2c1ccc1[nH]cc(CCNC(=O)C3CCN(c4ncccn4)CC3)c21
InChIInChI=1S/C23H26N6O2/c30-21(15-6-12-29(13-7-15)23-26-8-1-9-27-23)24-10-4-16-14-28-19-3-2-18-17(20(16)19)5-11-25-22(18)31/h1-3,8-9,14-15,28H,4-7,10-13H2,(H,24,30)(H,25,31)
InChIKeyQUWJDVXOKDKIEY-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.82
Rot. Bonds5

About N-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide

N-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide (PubChem CID 45268384) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
PubChem CID45268384
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC NameN-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
SMILESO=C1NCCc2c1ccc1[nH]cc(CCNC(=O)C3CCN(c4ncccn4)CC3)c21
InChIInChI=1S/C23H26N6O2/c30-21(15-6-12-29(13-7-15)23-26-8-1-9-27-23)24-10-4-16-14-28-19-3-2-18-17(20(16)19)5-11-25-22(18)31/h1-3,8-9,14-15,28H,4-7,10-13H2,(H,24,30)(H,25,31)
InChIKeyQUWJDVXOKDKIEY-UHFFFAOYSA-N
XLogP1.82
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide (CID 45268384) is N-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide is O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)C3CCN(c4ncccn4)CC3)c21.
What is the InChIKey of N-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The InChIKey is QUWJDVXOKDKIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c30-21(15-6-12-29(13-7-15)23-26-8-1-9-27-23)24-10-4-16-14-28-19-3-2-18-17(20(16)19)5-11-25-22(18)31/h1-3,8-9,14-15,28H,4-7,10-13H2,(H,24,30)(H,25,31).
What are the key properties of N-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
N-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 45268384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).